(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide

C32H37N3O4 — CID 131720298

IUPAC(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H37N3O4/c1-3-23(2)30(33)32(38)35(21-24-12-6-4-7-13-24)31(37)28-18-11-19-34(28)22-29(36)25-14-10-17-27(20-25)39-26-15-8-5-9-16-26/h4-10,12-17,20,23,28,30H,3,11,18-19,21-22,33H2,1-2H3/t23-,28-,30-/m0/s1
InChIKeyMALPDGYZFRJPNR-TVHSXNCYSA-N
MW527.67 g/mol
LogP5.05
Rot. Bonds11

About (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 131720298) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID131720298
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Name(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C32H37N3O4/c1-3-23(2)30(33)32(38)35(21-24-12-6-4-7-13-24)31(37)28-18-11-19-34(28)22-29(36)25-14-10-17-27(20-25)39-26-15-8-5-9-16-26/h4-10,12-17,20,23,28,30H,3,11,18-19,21-22,33H2,1-2H3/t23-,28-,30-/m0/s1
InChIKeyMALPDGYZFRJPNR-TVHSXNCYSA-N
XLogP5.05
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67619661
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67620062
[(1S)-2-methyl-1-phenylpropyl] 2-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]-benzylcarbamoyl]pyrrolidin-1-yl]acetate
CID 131720294
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 131720285
(2S)-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 67619591
propan-2-yl (2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-4-phenylbutanoate
CID 10367889
N,N-dimethyl-1-(3-phenoxybenzoyl)pyrrolidine-2-carboxamide
CID 134033098
(3-phenoxyphenyl)methyl (2S,3S)-2-amino-3-methylpentanoate
CID 158335765
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
(2S)-1-[2-(1-adamantyl)-2-oxoethyl]-N-(2-aminoacetyl)-N-benzylpyrrolidine-2-carboxamide
CID 67619858
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 131720298) is (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is MALPDGYZFRJPNR-TVHSXNCYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-3-23(2)30(33)32(38)35(21-24-12-6-4-7-13-24)31(37)28-18-11-19-34(28)22-29(36)25-14-10-17-27(20-25)39-26-15-8-5-9-16-26/h4-10,12-17,20,23,28,30H,3,11,18-19,21-22,33H2,1-2H3/t23-,28-,30-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-oxo-2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131720298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).