N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide

C21H27N5O4 — CID 11553393

IUPACN-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H27N5O4/c1-12(2)9-17(20(29)23-14(11-27)10-13-7-8-22-19(13)28)26-21(30)18-24-15-5-3-4-6-16(15)25-18/h3-6,11-14,17H,7-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)(H,26,30)/t13-,14-,17-/m0/s1
InChIKeyCQAHVFTUINWYCR-ZQIUZPCESA-N
MW413.48 g/mol
LogP0.92
Rot. Bonds9

About N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 11553393) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide
PubChem CID11553393
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C21H27N5O4/c1-12(2)9-17(20(29)23-14(11-27)10-13-7-8-22-19(13)28)26-21(30)18-24-15-5-3-4-6-16(15)25-18/h3-6,11-14,17H,7-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)(H,26,30)/t13-,14-,17-/m0/s1
InChIKeyCQAHVFTUINWYCR-ZQIUZPCESA-N
XLogP0.92
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[1-(1H-1,3-benzodiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646599
N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-benzimidazole-2-carboxamide
CID 58355176
4-(1H-benzimidazol-2-yl)-1-phenylpyrrolidin-2-one
CID 2919881
N-(1H-1,3-benzodiazol-2-ylmethyl)butanamide
CID 751089
(2S)-N-[5-carbamimidamido-1-(1-methyl-1H-1,3-benzodiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646600
N-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]benzamide
CID 955215
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]cyclopentanecarboxamide
CID 2467109
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]propanamide
CID 4753703
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
CID 15949515
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 15949607
N-((R)-2-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carbonyl)hexyl)-N-hydroxyformamide
CID 16220165
(R)-3-((S)-2-(1H-benzo[d]imidazol-2-yl)pyrrolidine-1-carbonyl)heptanoic acid
CID 23652895

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide (CID 11553393) is N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide is CC(C)C[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is CQAHVFTUINWYCR-ZQIUZPCESA-N. The full InChI is InChI=1S/C21H27N5O4/c1-12(2)9-17(20(29)23-14(11-27)10-13-7-8-22-19(13)28)26-21(30)18-24-15-5-3-4-6-16(15)25-18/h3-6,11-14,17H,7-10H2,1-2H3,(H,22,28)(H,23,29)(H,24,25)(H,26,30)/t13-,14-,17-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 11553393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).