(2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide

C27H36N4O4 — CID 142858617

IUPAC(2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide
SMILESCOc1cccc(CNCCCNC(=O)[C@H](CCc2ccccc2)N2CC[C@@](C)(NC=O)C2=O)c1
InChIInChI=1S/C27H36N4O4/c1-27(30-20-32)14-17-31(26(27)34)24(13-12-21-8-4-3-5-9-21)25(33)29-16-7-15-28-19-22-10-6-11-23(18-22)35-2/h3-6,8-11,18,20,24,28H,7,12-17,19H2,1-2H3,(H,29,33)(H,30,32)/t24-,27+/m0/s1
InChIKeyOSQFQJGOVDCDPC-RPLLCQBOSA-N
MW480.61 g/mol
LogP2.03
Rot. Bonds14

About (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide

(2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide (PubChem CID 142858617) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide
PubChem CID142858617
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide
SMILESCOc1cccc(CNCCCNC(=O)[C@H](CCc2ccccc2)N2CC[C@@](C)(NC=O)C2=O)c1
InChIInChI=1S/C27H36N4O4/c1-27(30-20-32)14-17-31(26(27)34)24(13-12-21-8-4-3-5-9-21)25(33)29-16-7-15-28-19-22-10-6-11-23(18-22)35-2/h3-6,8-11,18,20,24,28H,7,12-17,19H2,1-2H3,(H,29,33)(H,30,32)/t24-,27+/m0/s1
InChIKeyOSQFQJGOVDCDPC-RPLLCQBOSA-N
XLogP2.03
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene
CID 142858606
2-[(3S)-3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 67559958
(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 68823278
(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 68823279
ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 68823782
(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
CID 142858609
N-[(3-methoxyphenyl)methyl]-N'-(4-phenylbutan-2-yl)pentanediamide
CID 5145094
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
(2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 68822198
(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 68822200
1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
CID 172690704
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide (CID 142858617) is (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide is COc1cccc(CNCCCNC(=O)[C@H](CCc2ccccc2)N2CC[C@@](C)(NC=O)C2=O)c1.
What is the InChIKey of (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide?
The InChIKey is OSQFQJGOVDCDPC-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-27(30-20-32)14-17-31(26(27)34)24(13-12-21-8-4-3-5-9-21)25(33)29-16-7-15-28-19-22-10-6-11-23(18-22)35-2/h3-6,8-11,18,20,24,28H,7,12-17,19H2,1-2H3,(H,29,33)(H,30,32)/t24-,27+/m0/s1.
What are the key properties of (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide?
(2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide has a molecular weight of 480.61 g/mol, XLogP of 2.03, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide is sourced from PubChem (CID 142858617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).