(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C27H31N3O5 — CID 67095395

IUPAC(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C27H31N3O5/c31-24-14-13-23(30(24)18-20-10-5-2-6-11-20)26(33)29-22(16-19-8-3-1-4-9-19)25(32)27(34)28-17-21-12-7-15-35-21/h1-6,8-11,21-23H,7,12-18H2,(H,28,34)(H,29,33)/t21-,22?,23-/m0/s1
InChIKeyHICQIEYSKZBOSG-LIMDNCRJSA-N
MW477.56 g/mol
LogP1.77
Rot. Bonds10

About (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67095395) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67095395
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C27H31N3O5/c31-24-14-13-23(30(24)18-20-10-5-2-6-11-20)26(33)29-22(16-19-8-3-1-4-9-19)25(32)27(34)28-17-21-12-7-15-35-21/h1-6,8-11,21-23H,7,12-18H2,(H,28,34)(H,29,33)/t21-,22?,23-/m0/s1
InChIKeyHICQIEYSKZBOSG-LIMDNCRJSA-N
XLogP1.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095225
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739
(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095100
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
1-[(2-fluorophenyl)methyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 91956097
(2S)-1-(furan-2-ylmethyl)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 95738982
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
2-(1-benzyl-5-oxopyrrolidin-2-yl)-N-(cyclopropylmethyl)-2-oxoacetamide
CID 134349862

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 67095395) is (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C(NC[C@@H]1CCCO1)C(=O)C(Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is HICQIEYSKZBOSG-LIMDNCRJSA-N. The full InChI is InChI=1S/C27H31N3O5/c31-24-14-13-23(30(24)18-20-10-5-2-6-11-20)26(33)29-22(16-19-8-3-1-4-9-19)25(32)27(34)28-17-21-12-7-15-35-21/h1-6,8-11,21-23H,7,12-18H2,(H,28,34)(H,29,33)/t21-,22?,23-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-[3,4-dioxo-4-[[(2S)-oxolan-2-yl]methylamino]-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67095395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).