(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-carboxybutanamido]-4-carboxybutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 132386
• Molecular Formular: C107H158N28O34
• Molecular Mass: 2380.56662
• Monoisotopic Mass: 2379.14952428
• SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN
• Canonical SMILES: NCC(=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)NCC(=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)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)O)Cc1ccc(cc1)O)CC(C)C)Cc1nc[nH]c1)Cc1ccc(cc1)O)CC(=O)O)C(C)C)CC(=O)O)CCC(=O)O)CCCNC(=N)N)[C@H](CC)C)Cc1nc[nH]c1)[C@H](CC)C)CCC(=O)N)[C@H](CC)C)CCC(=O)O)CCC(=O)O
• InChI: InChI=1S/C107H158N28O34/c1-11-54(8)86(131-92(154)65(28-32-77(109)138)123-103(165)87(55(9)12-2)132-93(155)67(31-35-82(145)146)121-90(152)64(29-33-80(141)142)118-78(139)46-108)101(163)115-49-79(140)119-70(42-59-47-112-50-116-59)98(160)133-88(56(10)13-3)105(167)134-37-15-18-75(134)100(162)122-63(17-14-36-114-107(110)111)89(151)120-66(30-34-81(143)144)91(153)127-73(45-84(149)150)99(161)130-85(53(6)7)102(164)128-72(44-83(147)148)97(159)125-69(40-57-20-24-61(136)25-21-57)95(157)126-71(43-60-48-113-51-117-60)96(158)124-68(39-52(4)5)94(156)129-74(41-58-22-26-62(137)27-23-58)104(166)135-38-16-19-76(135)106(168)169/h20-27,47-48,50-56,63-76,85-88,136-137H,11-19,28-46,49,108H2,1-10H3,(H2,109,138)(H,112,116)(H,113,117)(H,115,163)(H,118,139)(H,119,140)(H,120,151)(H,121,152)(H,122,162)(H,123,165)(H,124,158)(H,125,159)(H,126,157)(H,127,153)(H,128,164)(H,129,156)(H,130,161)(H,131,154)(H,132,155)(H,133,160)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,168,169)(H4,110,111,114)/t54-,55-,56-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,85-,86-,87-,88-/m0/s1
• InChIKey: GMOURHLUOZIONB-YJYJPCDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-carboxybutanamido]-4-carboxybutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-carboxybutanamido]-4-carboxybutanamido]-3-methylpentanamido]-4-carbamoylbutanamido]-3-methylpentanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-carboxypropanamido]-3-methylbutanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: Gly-Glu-Glu-Ile-Gln-Ile-Gly-His-Ile-Pro-Arg-Glu-Asp-Val-Asp-Tyr-His-Leu-Tyr-Pro; Fibronectin Type III Connecting Segment Fragment 90-109

Database IDs

• CAS Number: 107978-81-4
• MDL Number: MFCD00214576
• PubChem SID: 162226663
• PubChem CID: 71308556

CALCULATED PROPERTIES

• Acid pKa: 2.7587883
• H Acceptors: 40
• H Donor: 32
• LogD (pH = 5.5): -18.169415
• LogD (pH = 7.4): -24.8325
• Log P: -12.17007
• Molar Refractivity: 596.6695 cm^3
• Polarizability: 229.26134 Å^3
• Polar Surface Area: 987.95 Å^2
• Rotatable Bonds: 74
• 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

Pharmacology Properties

• Gene Information: human ... FN1(2335)

Product Information

• Purity: ≥97% (HPLC)