(2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

C31H32N4O4 — CID 10007035

IUPAC(2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H32N4O4/c1-34(19-22-12-6-3-7-13-22)31(39)27(16-21-10-4-2-5-11-21)33-29(37)28-17-23(36)20-35(28)30(38)25-18-32-26-15-9-8-14-24(25)26/h2-15,18,23,27-28,32,36H,16-17,19-20H2,1H3,(H,33,37)/t23-,27-,28-/m0/s1
InChIKeyVMOOLVSJTUFXQU-RNCAPKPVSA-N
MW524.62 g/mol
LogP3.13
Rot. Bonds8

About (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 10007035) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID10007035
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name(2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C31H32N4O4/c1-34(19-22-12-6-3-7-13-22)31(39)27(16-21-10-4-2-5-11-21)33-29(37)28-17-23(36)20-35(28)30(38)25-18-32-26-15-9-8-14-24(25)26/h2-15,18,23,27-28,32,36H,16-17,19-20H2,1H3,(H,33,37)/t23-,27-,28-/m0/s1
InChIKeyVMOOLVSJTUFXQU-RNCAPKPVSA-N
XLogP3.13
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide (CID 10007035) is (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is VMOOLVSJTUFXQU-RNCAPKPVSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-34(19-22-12-6-3-7-13-22)31(39)27(16-21-10-4-2-5-11-21)33-29(37)28-17-23(36)20-35(28)30(38)25-18-32-26-15-9-8-14-24(25)26/h2-15,18,23,27-28,32,36H,16-17,19-20H2,1H3,(H,33,37)/t23-,27-,28-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(1H-indole-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10007035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).