3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide

C24H22N6O3 — CID 142753656

IUPAC3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
SMILESO=C(NC1CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cncn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H22N6O3/c31-21(23(33)26-16-10-11-16)19(12-15-6-2-1-3-7-15)27-22(32)20-13-25-14-30(20)24-28-17-8-4-5-9-18(17)29-24/h1-9,13-14,16,19H,10-12H2,(H,26,33)(H,27,32)(H,28,29)/t19-/m0/s1
InChIKeyZLOSAQIKRWOYNQ-IBGZPJMESA-N
MW442.48 g/mol
LogP1.94
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide

3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide (PubChem CID 142753656) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
PubChem CID142753656
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide
SMILESO=C(NC1CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cncn1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H22N6O3/c31-21(23(33)26-16-10-11-16)19(12-15-6-2-1-3-7-15)27-22(32)20-13-25-14-30(20)24-28-17-8-4-5-9-18(17)29-24/h1-9,13-14,16,19H,10-12H2,(H,26,33)(H,27,32)(H,28,29)/t19-/m0/s1
InChIKeyZLOSAQIKRWOYNQ-IBGZPJMESA-N
XLogP1.94
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 134396793
N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-pyridin-4-ylpyrazole-3-carboxamide
CID 134397032
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1H-indol-3-yl)imidazole-4-carboxamide
CID 147486998
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385592
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridazin-3-ylimidazole-4-carboxamide
CID 152805159
N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-quinolin-5-ylpyrazole-3-carboxamide
CID 142753723
N-[1-[[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxo-1H-pyridin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 169306714
N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-pyridin-2-ylpyrazol-1-yl)pyridine-3-carboxamide
CID 67241048
N-[(2R)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-indazole-4-carboxamide
CID 95302082
N-[(2S)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
CID 95767230
N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238372
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-phenylimidazole-4-carboxamide
CID 17401011

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide (CID 142753656) is 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide is O=C(NC1CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cncn1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?
The InChIKey is ZLOSAQIKRWOYNQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22N6O3/c31-21(23(33)26-16-10-11-16)19(12-15-6-2-1-3-7-15)27-22(32)20-13-25-14-30(20)24-28-17-8-4-5-9-18(17)29-24/h1-9,13-14,16,19H,10-12H2,(H,26,33)(H,27,32)(H,28,29)/t19-/m0/s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide?
3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 142753656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).