N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide

C38H46N6O6 — CID 71449177

IUPACN-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide
SMILESCC(=O)N[C@H](C(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C38H46N6O6/c1-25(45)34(41-26(2)46)37(49)39-21-13-12-20-32(42-35(47)30-23-40-31-19-11-10-18-29(30)31)36(48)43-33(22-27-14-6-4-7-15-27)38(50)44(3)24-28-16-8-5-9-17-28/h4-11,14-19,23,25,32-34,40,45H,12-13,20-22,24H2,1-3H3,(H,39,49)(H,41,46)(H,42,47)(H,43,48)/t25-,32+,33-,34+/m1/s1
InChIKeyQYVYYOAHLLBKSI-MYNQUMAJSA-N
MW682.82 g/mol
LogP2.82
Rot. Bonds17

About N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide

N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide (PubChem CID 71449177) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide
PubChem CID71449177
Molecular FormulaC38H46N6O6
Molecular Weight682.82 g/mol
Exact Mass682.35
IUPAC NameN-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide
SMILESCC(=O)N[C@H](C(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O
InChIInChI=1S/C38H46N6O6/c1-25(45)34(41-26(2)46)37(49)39-21-13-12-20-32(42-35(47)30-23-40-31-19-11-10-18-29(30)31)36(48)43-33(22-27-14-6-4-7-15-27)38(50)44(3)24-28-16-8-5-9-17-28/h4-11,14-19,23,25,32-34,40,45H,12-13,20-22,24H2,1-3H3,(H,39,49)(H,41,46)(H,42,47)(H,43,48)/t25-,32+,33-,34+/m1/s1
InChIKeyQYVYYOAHLLBKSI-MYNQUMAJSA-N
XLogP2.82
TPSA172.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide?
The IUPAC name of N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide (CID 71449177) is N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide is CC(=O)N[C@H](C(=O)NCCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)[C@@H](C)O.
What is the InChIKey of N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide?
The InChIKey is QYVYYOAHLLBKSI-MYNQUMAJSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-25(45)34(41-26(2)46)37(49)39-21-13-12-20-32(42-35(47)30-23-40-31-19-11-10-18-29(30)31)36(48)43-33(22-27-14-6-4-7-15-27)38(50)44(3)24-28-16-8-5-9-17-28/h4-11,14-19,23,25,32-34,40,45H,12-13,20-22,24H2,1-3H3,(H,39,49)(H,41,46)(H,42,47)(H,43,48)/t25-,32+,33-,34+/m1/s1.
What are the key properties of N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide?
N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide has a molecular weight of 682.82 g/mol, XLogP of 2.82, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1H-indole-3-carboxamide is sourced from PubChem (CID 71449177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).