(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

C55H68N8O10 — CID 10011234

IUPAC(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C55H68N8O10/c1-7-33(5)47(52(69)60-43(55(72)73)28-38-31-57-40-24-16-15-23-39(38)40)63-53(70)48(34(6)8-2)62-51(68)42(29-45(65)66)58-50(67)41(26-32(3)4)59-54(71)49(61-44(64)27-35-18-17-25-56-30-35)46(36-19-11-9-12-20-36)37-21-13-10-14-22-37/h9-25,30-34,41-43,46-49,57H,7-8,26-29H2,1-6H3,(H,58,67)(H,59,71)(H,60,69)(H,61,64)(H,62,68)(H,63,70)(H,65,66)(H,72,73)/t33-,34-,41-,42-,43-,47-,48-,49+/m0/s1
InChIKeyCLAOIIMZPWKYDL-RQCXWMAPSA-N
MW1001.19 g/mol
LogP4.79
Rot. Bonds27

About (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 10011234) has the molecular formula C55H68N8O10 and a molecular weight of 1001.19 g/mol. Its IUPAC name is (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID10011234
Molecular FormulaC55H68N8O10
Molecular Weight1001.19 g/mol
Exact Mass1000.51
IUPAC Name(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C55H68N8O10/c1-7-33(5)47(52(69)60-43(55(72)73)28-38-31-57-40-24-16-15-23-39(38)40)63-53(70)48(34(6)8-2)62-51(68)42(29-45(65)66)58-50(67)41(26-32(3)4)59-54(71)49(61-44(64)27-35-18-17-25-56-30-35)46(36-19-11-9-12-20-36)37-21-13-10-14-22-37/h9-25,30-34,41-43,46-49,57H,7-8,26-29H2,1-6H3,(H,58,67)(H,59,71)(H,60,69)(H,61,64)(H,62,68)(H,63,70)(H,65,66)(H,72,73)/t33-,34-,41-,42-,43-,47-,48-,49+/m0/s1
InChIKeyCLAOIIMZPWKYDL-RQCXWMAPSA-N
XLogP4.79
TPSA277.88 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.19
LogP ≤ 54.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium 2-[[2-[[2-[[2-[[2-[(2-acetamido-3,3-diphenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 23689708
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250314
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 10581211
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3,3-diphenylpropanoyl]amino]-4-methylpentanoyl]-methylamino]-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 56681799
(3S)-3-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 56671554
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22706362
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19945853
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18488635
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[16-[[(2S,3R)-1-[[(2S,3S)-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]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 21148070
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 56661220
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251887

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 10011234) is (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)Cc1cccnc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is CLAOIIMZPWKYDL-RQCXWMAPSA-N. The full InChI is InChI=1S/C55H68N8O10/c1-7-33(5)47(52(69)60-43(55(72)73)28-38-31-57-40-24-16-15-23-39(38)40)63-53(70)48(34(6)8-2)62-51(68)42(29-45(65)66)58-50(67)41(26-32(3)4)59-54(71)49(61-44(64)27-35-18-17-25-56-30-35)46(36-19-11-9-12-20-36)37-21-13-10-14-22-37/h9-25,30-34,41-43,46-49,57H,7-8,26-29H2,1-6H3,(H,58,67)(H,59,71)(H,60,69)(H,61,64)(H,62,68)(H,63,70)(H,65,66)(H,72,73)/t33-,34-,41-,42-,43-,47-,48-,49+/m0/s1.
What are the key properties of (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1001.19 g/mol, XLogP of 4.79, 27 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2R)-3,3-diphenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10011234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).