3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C23H28N4O6 — CID 22875480

IUPAC3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)NC(C=O)CC(=O)O)[nH]2)cc1
InChIInChI=1S/C23H28N4O6/c1-33-18-9-7-15(8-10-18)4-2-5-16-13-24-21(25-16)23(32)27-11-3-6-19(27)22(31)26-17(14-28)12-20(29)30/h7-10,13-14,17,19H,2-6,11-12H2,1H3,(H,24,25)(H,26,31)(H,29,30)/t17?,19-/m0/s1
InChIKeyZNDDFCGRQBIDGH-NNBQYGFHSA-N
MW456.50 g/mol
LogP1.36
Rot. Bonds11

About 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22875480) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID22875480
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)NC(C=O)CC(=O)O)[nH]2)cc1
InChIInChI=1S/C23H28N4O6/c1-33-18-9-7-15(8-10-18)4-2-5-16-13-24-21(25-16)23(32)27-11-3-6-19(27)22(31)26-17(14-28)12-20(29)30/h7-10,13-14,17,19H,2-6,11-12H2,1H3,(H,24,25)(H,26,31)(H,29,30)/t17?,19-/m0/s1
InChIKeyZNDDFCGRQBIDGH-NNBQYGFHSA-N
XLogP1.36
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 87180282
(3R)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(2S,4R)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethoxy)phenyl]propyl]-1H-imidazole-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-[4-(hydroxymethyl)phenyl]propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;(2S)-N-[(2S)-1,4-dioxopentan-2-yl]-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carboxamide;methane
CID 157116809
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828
(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001843
(3S)-3-[[(2S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043809
(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043982
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(2S)-N-cyclohexyl-1-[5-(4-methoxyphenyl)pentanoyl]pyrrolidine-2-carboxamide
CID 110305780
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide
CID 154428997
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043776

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 22875480) is 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is COc1ccc(CCCc2cnc(C(=O)N3CCC[C@H]3C(=O)NC(C=O)CC(=O)O)[nH]2)cc1.
What is the InChIKey of 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is ZNDDFCGRQBIDGH-NNBQYGFHSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-33-18-9-7-15(8-10-18)4-2-5-16-13-24-21(25-16)23(32)27-11-3-6-19(27)22(31)26-17(14-28)12-20(29)30/h7-10,13-14,17,19H,2-6,11-12H2,1H3,(H,24,25)(H,26,31)(H,29,30)/t17?,19-/m0/s1.
What are the key properties of 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 456.50 g/mol, XLogP of 1.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22875480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).