(3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C21H24N4O5 — CID 87180282

IUPAC(3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)c1ncc(CCc2ccccc2)[nH]1
InChIInChI=1S/C21H24N4O5/c26-13-16(11-18(27)28)24-20(29)17-7-4-10-25(17)21(30)19-22-12-15(23-19)9-8-14-5-2-1-3-6-14/h1-3,5-6,12-13,16-17H,4,7-11H2,(H,22,23)(H,24,29)(H,27,28)/t16-,17+/m0/s1
InChIKeyXAMWYRJLWXXTAY-DLBZAZTESA-N
MW412.45 g/mol
LogP0.96
Rot. Bonds9

About (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 87180282) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID87180282
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name(3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)c1ncc(CCc2ccccc2)[nH]1
InChIInChI=1S/C21H24N4O5/c26-13-16(11-18(27)28)24-20(29)17-7-4-10-25(17)21(30)19-22-12-15(23-19)9-8-14-5-2-1-3-6-14/h1-3,5-6,12-13,16-17H,4,7-11H2,(H,22,23)(H,24,29)(H,27,28)/t16-,17+/m0/s1
InChIKeyXAMWYRJLWXXTAY-DLBZAZTESA-N
XLogP0.96
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22875480
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(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)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206322
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043776
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977652
(3S)-3-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947612
(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-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001843
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977658

Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 87180282) is (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)c1ncc(CCc2ccccc2)[nH]1.
What is the InChIKey of (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is XAMWYRJLWXXTAY-DLBZAZTESA-N. The full InChI is InChI=1S/C21H24N4O5/c26-13-16(11-18(27)28)24-20(29)17-7-4-10-25(17)21(30)19-22-12-15(23-19)9-8-14-5-2-1-3-6-14/h1-3,5-6,12-13,16-17H,4,7-11H2,(H,22,23)(H,24,29)(H,27,28)/t16-,17+/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 412.45 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2R)-1-[5-(2-phenylethyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 87180282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).