(4S)-4-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]propanamido]hexanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]hexanamido]propanamido]-3-sulfanylpropanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid

• ChemBase ID: 313132
• Molecular Formular: C144H248N40O35S
• Molecular Mass: 3131.82192
• Monoisotopic Mass: 3129.85765084
• SMILES: N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)C)CS)C)C)C)C)C)Cc1cnc[nH]1)C)C)C)C)C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NCCCC[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)N[C@H](C(=O)N[C@H](C(=O)O)C)CCC(=O)O)CS)C)CCCCN)CC(C)C)C)CCCCN)C)CC(C)C)C)CCCCN)C)CC(C)C)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N)CCC(=O)O)C)CCCCN)CC(C)C)C)CCCCN)C)CC(C)C)C)CCCCN)C)CC(C)C)C
• InChI: InChI=1S/C144H248N40O35S/c1-73(2)61-105(177-121(195)85(19)157-128(202)97(44-28-35-55-146)170-118(192)82(16)165-139(213)108(64-76(7)8)181-134(208)101(48-32-39-59-150)172-115(189)79(13)161-132(206)103(50-52-113(185)186)174-126(200)94(152)67-91-69-154-95-42-26-25-41-93(91)95)136(210)162-80(14)116(190)168-96(43-27-34-54-145)127(201)156-87(21)123(197)179-107(63-75(5)6)138(212)164-84(18)120(194)173-102(49-33-40-60-151)135(209)183-111(68-92-70-153-72-155-92)142(216)182-109(65-77(9)10)140(214)166-83(17)119(193)171-98(45-29-36-56-147)129(203)158-86(20)122(196)178-106(62-74(3)4)137(211)163-81(15)117(191)169-99(46-30-37-57-148)130(204)159-88(22)124(198)180-110(66-78(11)12)141(215)175-100(47-31-38-58-149)131(205)160-89(23)125(199)184-112(71-220)143(217)176-104(51-53-114(187)188)133(207)167-90(24)144(218)219/h25-26,41-42,69-70,72-90,94,96-112,154,220H,27-40,43-68,71,145-152H2,1-24H3,(H,153,155)(H,156,201)(H,157,202)(H,158,203)(H,159,204)(H,160,205)(H,161,206)(H,162,210)(H,163,211)(H,164,212)(H,165,213)(H,166,214)(H,167,207)(H,168,190)(H,169,191)(H,170,192)(H,171,193)(H,172,189)(H,173,194)(H,174,200)(H,175,215)(H,176,217)(H,177,195)(H,178,196)(H,179,197)(H,180,198)(H,181,208)(H,182,216)(H,183,209)(H,184,199)(H,185,186)(H,187,188)(H,218,219)/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m0/s1
• InChIKey: HIRASVAJSLACPX-HDEIQLLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]propanamido]hexanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]hexanamido]propanamido]-3-sulfanylpropanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4S)-4-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]propanamido]hexanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]propanamido]hexanamido]propanamido]-4-methylpentanamido]hexanamido]propanamido]-3-sulfanylpropanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
• Synonyms: KALA peptide

Database IDs

• CAS Number: 187987-64-0

CALCULATED PROPERTIES

• Acid pKa: 2.9895508
• H Acceptors: 44
• H Donor: 43
• LogD (pH = 5.5): -22.033524
• LogD (pH = 7.4): -20.487902
• Log P: -16.445265
• Molar Refractivity: 807.9232 cm^3
• Polarizability: 319.3917 Å^3
• Polar Surface Area: 1208.43 Å^2
• Rotatable Bonds: 110
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Cell Penetrating Peptide

Product Information

• Salt Data: Free Base