N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide

C29H32N4O5 — CID 67676597

IUPACN-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide
SMILESO=C1CC(N2CCC[C@H]2C(=O)NC(=O)c2ncc(CCCc3ccccc3)[nH]2)C(OCc2ccccc2)O1
InChIInChI=1S/C29H32N4O5/c34-25-17-24(29(38-25)37-19-21-11-5-2-6-12-21)33-16-8-15-23(33)27(35)32-28(36)26-30-18-22(31-26)14-7-13-20-9-3-1-4-10-20/h1-6,9-12,18,23-24,29H,7-8,13-17,19H2,(H,30,31)(H,32,35,36)/t23-,24?,29?/m0/s1
InChIKeyFABYXRKEFWEZIG-ROQQUUPQSA-N
MW516.60 g/mol
LogP3.16
Rot. Bonds10

About N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide

N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide (PubChem CID 67676597) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide
PubChem CID67676597
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC NameN-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide
SMILESO=C1CC(N2CCC[C@H]2C(=O)NC(=O)c2ncc(CCCc3ccccc3)[nH]2)C(OCc2ccccc2)O1
InChIInChI=1S/C29H32N4O5/c34-25-17-24(29(38-25)37-19-21-11-5-2-6-12-21)33-16-8-15-23(33)27(35)32-28(36)26-30-18-22(31-26)14-7-13-20-9-3-1-4-10-20/h1-6,9-12,18,23-24,29H,7-8,13-17,19H2,(H,30,31)(H,32,35,36)/t23-,24?,29?/m0/s1
InChIKeyFABYXRKEFWEZIG-ROQQUUPQSA-N
XLogP3.16
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(2-phenylethyl)-1H-imidazole-2-carboxamide
CID 67676149
N-[(2S)-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propanoyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide
CID 54524313
(2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide
CID 57001317
(2S)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide
CID 57003379
(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
7-benzamido-6,10-dioxo-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947510
7-benzamido-6,10-dioxo-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 18465729
(4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
CID 59947184
(4S,8S)-7-benzamido-8-methyl-6,10-dioxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 58356990
7-(methylamino)-6,10-dioxo-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 22955279
(4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947250
(4S,7S)-6,10-dioxo-7-[(2-oxo-2-phenylacetyl)amino]-N-[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 66756795

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide (CID 67676597) is N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide is O=C1CC(N2CCC[C@H]2C(=O)NC(=O)c2ncc(CCCc3ccccc3)[nH]2)C(OCc2ccccc2)O1.
What is the InChIKey of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide?
The InChIKey is FABYXRKEFWEZIG-ROQQUUPQSA-N. The full InChI is InChI=1S/C29H32N4O5/c34-25-17-24(29(38-25)37-19-21-11-5-2-6-12-21)33-16-8-15-23(33)27(35)32-28(36)26-30-18-22(31-26)14-7-13-20-9-3-1-4-10-20/h1-6,9-12,18,23-24,29H,7-8,13-17,19H2,(H,30,31)(H,32,35,36)/t23-,24?,29?/m0/s1.
What are the key properties of N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide?
N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carbonyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 67676597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).