(3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C21H21N5O4 — CID 29131530

IUPAC(3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCC(=O)Nc3nc4ccccc4[nH]3)CC2=O)cc1
InChIInChI=1S/C21H21N5O4/c1-30-15-8-6-14(7-9-15)26-12-13(10-19(26)28)20(29)22-11-18(27)25-21-23-16-4-2-3-5-17(16)24-21/h2-9,13H,10-12H2,1H3,(H,22,29)(H2,23,24,25,27)/t13-/m0/s1
InChIKeyGLLZHERNOAMRLP-ZDUSSCGKSA-N
MW407.43 g/mol
LogP1.68
Rot. Bonds6

About (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 29131530) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID29131530
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](C(=O)NCC(=O)Nc3nc4ccccc4[nH]3)CC2=O)cc1
InChIInChI=1S/C21H21N5O4/c1-30-15-8-6-14(7-9-15)26-12-13(10-19(26)28)20(29)22-11-18(27)25-21-23-16-4-2-3-5-17(16)24-21/h2-9,13H,10-12H2,1H3,(H,22,29)(H2,23,24,25,27)/t13-/m0/s1
InChIKeyGLLZHERNOAMRLP-ZDUSSCGKSA-N
XLogP1.68
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39341801
(3S)-N-(1H-benzimidazol-2-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42536564
(3S)-N-(1H-benzimidazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 42234783
N-(1H-benzimidazol-2-yl)-1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650160
1-(4-methoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 42654346
(3R)-1-(4-methoxyphenyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 39041149
(3R)-N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29140215
ethyl 2-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 17309359
(3R)-1-(4-methoxyphenyl)-5-oxo-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]pyrrolidine-3-carboxamide
CID 39342192
(3R)-N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 39341475
(3S)-N-ethyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 673036
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 29131530) is (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2C[C@@H](C(=O)NCC(=O)Nc3nc4ccccc4[nH]3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GLLZHERNOAMRLP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-30-15-8-6-14(7-9-15)26-12-13(10-19(26)28)20(29)22-11-18(27)25-21-23-16-4-2-3-5-17(16)24-21/h2-9,13H,10-12H2,1H3,(H,22,29)(H2,23,24,25,27)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 29131530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).