(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

C48H67N7O9 — CID 6604977

IUPAC(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C48H67N7O9/c1-29(2)41(55-43(57)24-33(22-30-12-4-3-5-13-30)52-47(63)36-15-6-9-17-38(36)49)27-44(58)54-40-19-11-8-16-37(40)48(64)53-34(23-31-28-50-39-18-10-7-14-35(31)39)25-42(56)51-32(26-46(61)62)20-21-45(59)60/h3-5,7,10,12-14,18,28-29,32-34,36-38,40-41,50H,6,8-9,11,15-17,19-27,49H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t32-,33-,34-,36+,37+,38+,40+,41+/m0/s1
InChIKeyZFNRWDANXPTREJ-UFIXRMAFSA-N
MW886.10 g/mol
LogP4.25
Rot. Bonds23

About (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid

(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (PubChem CID 6604977) has the molecular formula C48H67N7O9 and a molecular weight of 886.10 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
PubChem CID6604977
Molecular FormulaC48H67N7O9
Molecular Weight886.10 g/mol
Exact Mass885.50
IUPAC Name(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid
SMILESCC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C48H67N7O9/c1-29(2)41(55-43(57)24-33(22-30-12-4-3-5-13-30)52-47(63)36-15-6-9-17-38(36)49)27-44(58)54-40-19-11-8-16-37(40)48(64)53-34(23-31-28-50-39-18-10-7-14-35(31)39)25-42(56)51-32(26-46(61)62)20-21-45(59)60/h3-5,7,10,12-14,18,28-29,32-34,36-38,40-41,50H,6,8-9,11,15-17,19-27,49H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t32-,33-,34-,36+,37+,38+,40+,41+/m0/s1
InChIKeyZFNRWDANXPTREJ-UFIXRMAFSA-N
XLogP4.25
TPSA261.91 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.10
LogP ≤ 54.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The IUPAC name of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid (CID 6604977) is (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The canonical SMILES for (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1N.
What is the InChIKey of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
The InChIKey is ZFNRWDANXPTREJ-UFIXRMAFSA-N. The full InChI is InChI=1S/C48H67N7O9/c1-29(2)41(55-43(57)24-33(22-30-12-4-3-5-13-30)52-47(63)36-15-6-9-17-38(36)49)27-44(58)54-40-19-11-8-16-37(40)48(64)53-34(23-31-28-50-39-18-10-7-14-35(31)39)25-42(56)51-32(26-46(61)62)20-21-45(59)60/h3-5,7,10,12-14,18,28-29,32-34,36-38,40-41,50H,6,8-9,11,15-17,19-27,49H2,1-2H3,(H,51,56)(H,52,63)(H,53,64)(H,54,58)(H,55,57)(H,59,60)(H,61,62)/t32-,33-,34-,36+,37+,38+,40+,41+/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid?
(3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid has a molecular weight of 886.10 g/mol, XLogP of 4.25, 23 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3-[[(1R,2R)-2-[[(3R)-3-[[(3S)-3-[[(1R,2R)-2-aminocyclohexanecarbonyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]cyclohexanecarbonyl]amino]-4-(1H-indol-3-yl)butanoyl]amino]hexanedioic acid is sourced from PubChem (CID 6604977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).