(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C53H79N13O17 — CID 20833207

IUPAC(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C53H79N13O17/c1-9-26(4)43(65-49(78)36(21-42(71)72)61-46(75)29(7)58-45(74)28(6)57-30(8)68)52(81)64-38(24-67)50(79)60-34(16-17-40(54)69)47(76)62-35(20-31-22-55-33-14-11-10-13-32(31)33)48(77)59-27(5)44(73)56-23-41(70)66-18-12-15-39(66)51(80)63-37(53(82)83)19-25(2)3/h10-11,13-14,22,25-29,34-39,43,55,67H,9,12,15-21,23-24H2,1-8H3,(H2,54,69)(H,56,73)(H,57,68)(H,58,74)(H,59,77)(H,60,79)(H,61,75)(H,62,76)(H,63,80)(H,64,81)(H,65,78)(H,71,72)(H,82,83)/t26?,27-,28-,29-,34-,35-,36-,37-,38-,39-,43-/m0/s1
InChIKeyCPPVONFJYMZZAP-GBWWZUPXSA-N
MW1170.29 g/mol
LogP-3.83
Rot. Bonds33

About (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 20833207) has the molecular formula C53H79N13O17 and a molecular weight of 1170.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID20833207
Molecular FormulaC53H79N13O17
Molecular Weight1170.29 g/mol
Exact Mass1169.57
IUPAC Name(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C53H79N13O17/c1-9-26(4)43(65-49(78)36(21-42(71)72)61-46(75)29(7)58-45(74)28(6)57-30(8)68)52(81)64-38(24-67)50(79)60-34(16-17-40(54)69)47(76)62-35(20-31-22-55-33-14-11-10-13-32(31)33)48(77)59-27(5)44(73)56-23-41(70)66-18-12-15-39(66)51(80)63-37(53(82)83)19-25(2)3/h10-11,13-14,22,25-29,34-39,43,55,67H,9,12,15-21,23-24H2,1-8H3,(H2,54,69)(H,56,73)(H,57,68)(H,58,74)(H,59,77)(H,60,79)(H,61,75)(H,62,76)(H,63,80)(H,64,81)(H,65,78)(H,71,72)(H,82,83)/t26?,27-,28-,29-,34-,35-,36-,37-,38-,39-,43-/m0/s1
InChIKeyCPPVONFJYMZZAP-GBWWZUPXSA-N
XLogP-3.83
TPSA465.02 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.29
LogP ≤ 5-3.83
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[14-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxyethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-14-oxotetradecanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 5481211
(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 71589366
3-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[[1-[[1-[[1-[[1-[[1-[[2-[[1-[[2-[[1-[[1-[[3-carboxy-1-[[1-[[1-[[1-[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 20608248
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-14-oxotetradecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 100919633
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 78225853
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[16-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(S)-carboxy(phenyl)methyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-16-oxohexadecanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 101065180
(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 56675108
2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 11766251
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 42641296
5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[2-[2-[[1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[6-amino-1-[[1-[[1-[[5-amino-1-[[5-carbamimidamido-1-[[5-carbamimidamido-1-[(4-carbamimidamido-1-carboxybutyl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 156963737
3-[[2-[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-4-[[4-amino-1-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 57340017
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175749639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 20833207) is (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CCC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is CPPVONFJYMZZAP-GBWWZUPXSA-N. The full InChI is InChI=1S/C53H79N13O17/c1-9-26(4)43(65-49(78)36(21-42(71)72)61-46(75)29(7)58-45(74)28(6)57-30(8)68)52(81)64-38(24-67)50(79)60-34(16-17-40(54)69)47(76)62-35(20-31-22-55-33-14-11-10-13-32(31)33)48(77)59-27(5)44(73)56-23-41(70)66-18-12-15-39(66)51(80)63-37(53(82)83)19-25(2)3/h10-11,13-14,22,25-29,34-39,43,55,67H,9,12,15-21,23-24H2,1-8H3,(H2,54,69)(H,56,73)(H,57,68)(H,58,74)(H,59,77)(H,60,79)(H,61,75)(H,62,76)(H,63,80)(H,64,81)(H,65,78)(H,71,72)(H,82,83)/t26?,27-,28-,29-,34-,35-,36-,37-,38-,39-,43-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 1170.29 g/mol, XLogP of -3.83, 33 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 20833207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).