2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide

C26H41N5O3 — CID 87639468

IUPAC2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCN(C)Cc1ccc2nc([C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)n(C)c2c1
InChIInChI=1S/C26H41N5O3/c1-26(2,3)23(24-27-21-12-11-19(15-29(4)5)14-22(21)30(24)6)28-25(33)20(16-31(34)17-32)13-18-9-7-8-10-18/h11-12,14,17-18,20,23,34H,7-10,13,15-16H2,1-6H3,(H,28,33)/t20?,23-/m1/s1
InChIKeyGEJUJMMEUYBQET-GWQXNCQPSA-N
MW471.65 g/mol
LogP3.88
Rot. Bonds10

About 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide

2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 87639468) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID87639468
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC Name2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCN(C)Cc1ccc2nc([C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)n(C)c2c1
InChIInChI=1S/C26H41N5O3/c1-26(2,3)23(24-27-21-12-11-19(15-29(4)5)14-22(21)30(24)6)28-25(33)20(16-31(34)17-32)13-18-9-7-8-10-18/h11-12,14,17-18,20,23,34H,7-10,13,15-16H2,1-6H3,(H,28,33)/t20?,23-/m1/s1
InChIKeyGEJUJMMEUYBQET-GWQXNCQPSA-N
XLogP3.88
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide (CID 87639468) is 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide is CN(C)Cc1ccc2nc([C@@H](NC(=O)C(CC3CCCC3)CN(O)C=O)C(C)(C)C)n(C)c2c1.
What is the InChIKey of 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is GEJUJMMEUYBQET-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H41N5O3/c1-26(2,3)23(24-27-21-12-11-19(15-29(4)5)14-22(21)30(24)6)28-25(33)20(16-31(34)17-32)13-18-9-7-8-10-18/h11-12,14,17-18,20,23,34H,7-10,13,15-16H2,1-6H3,(H,28,33)/t20?,23-/m1/s1.
What are the key properties of 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 471.65 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 87639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).