(3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-({[(carboxymethyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 130953
• Molecular Formular: C135H199N39O38S
• Molecular Mass: 3008.32806
• Monoisotopic Mass: 3006.45589412
• SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCSC)N)O
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)C)Cc1ccccc1)Cc1ccc(cc1)O)CC(C)C)CCCNC(=N)N)C(C)C)CCCNC(=N)N)CC(=O)O)CCC(=O)N)CC(C)C)[C@H](O)C)CCC(=O)N)Cc1nc[nH]c1)Cc1ccccc1)[C@H](O)C)[C@H](O)C)CO)CC(=O)N)Cc1c[nH]c2c1cccc2)CCC(=O)N)N
• InChI: InChI=1S/C135H199N39O38S/c1-66(2)50-87(118(197)160-89(53-75-34-36-78(179)37-35-75)121(200)166-94(54-74-26-16-13-17-27-74)132(211)173-47-22-32-97(173)126(205)153-69(7)111(190)150-61-103(184)149-63-106(188)189)154-104(185)62-151-113(192)82(30-20-45-146-134(141)142)159-128(207)107(68(5)6)169-116(195)83(31-21-46-147-135(143)144)158-127(206)98-33-23-48-174(98)133(212)95(58-105(186)187)167-115(194)85(39-42-100(138)181)156-119(198)88(51-67(3)4)164-129(208)108(70(8)176)170-117(196)86(40-43-101(139)182)157-123(202)92(56-77-60-145-65-152-77)162-120(199)90(52-73-24-14-12-15-25-73)165-130(209)109(71(9)177)172-131(210)110(72(10)178)171-125(204)96(64-175)168-124(203)93(57-102(140)183)163-122(201)91(55-76-59-148-81-29-19-18-28-79(76)81)161-114(193)84(38-41-99(137)180)155-112(191)80(136)44-49-213-11/h12-19,24-29,34-37,59-60,65-72,80,82-98,107-110,148,175-179H,20-23,30-33,38-58,61-64,136H2,1-11H3,(H2,137,180)(H2,138,181)(H2,139,182)(H2,140,183)(H,145,152)(H,149,184)(H,150,190)(H,151,192)(H,153,205)(H,154,185)(H,155,191)(H,156,198)(H,157,202)(H,158,206)(H,159,207)(H,160,197)(H,161,193)(H,162,199)(H,163,201)(H,164,208)(H,165,209)(H,166,200)(H,167,194)(H,168,203)(H,169,195)(H,170,196)(H,171,204)(H,172,210)(H,186,187)(H,188,189)(H4,141,142,146)(H4,143,144,147)/t69-,70+,71+,72+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,107-,108-,109-,110-/m0/s1
• InChIKey: NDYBPVSCZMKIEN-PIDTYYQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-({[(carboxymethyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-3-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-carbamoylbutanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-[({[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-[(carboxymethylcarbamoyl)methylcarbamoyl]ethyl]carbamoyl}pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
• Synonyms: Met-Gln-Trp-Asn-Ser-Thr-Thr-Phe-His-Gln-Thr-Leu-Gln-Asp-Pro-Arg-Val-Arg-Gly-Leu-Tyr-Phe-Pro-Ala-Gly-Gly; Hepatitis B virus pre-S region fragment 120-145

Database IDs

• CAS Number: 104504-34-9
• MDL Number: MFCD00167627
• PubChem SID: 162225231
• PubChem CID: 71308363

CALCULATED PROPERTIES

• Acid pKa: 3.114243
• H Acceptors: 46
• H Donor: 43
• LogD (pH = 5.5): -22.000471
• LogD (pH = 7.4): -19.579618
• Log P: -18.909529
• Molar Refractivity: 774.8133 cm^3
• Polarizability: 295.2536 Å^3
• Polar Surface Area: 1252.32 Å^2
• Rotatable Bonds: 92
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)