(2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C26H34N4O3 — CID 10161106

IUPAC(2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)c1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)23(24-27-21-13-18-10-6-7-11-19(18)14-22(21)28-24)29-25(32)20(15-30(33)16-31)12-17-8-4-5-9-17/h6-7,10-11,13-14,16-17,20,23,33H,4-5,8-9,12,15H2,1-3H3,(H,27,28)(H,29,32)/t20-,23-/m1/s1
InChIKeyBFJJBUMUYSPIAW-NFBKMPQASA-N
MW450.58 g/mol
LogP4.96
Rot. Bonds8

About (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 10161106) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID10161106
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name(2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)c1nc2cc3ccccc3cc2[nH]1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)23(24-27-21-13-18-10-6-7-11-19(18)14-22(21)28-24)29-25(32)20(15-30(33)16-31)12-17-8-4-5-9-17/h6-7,10-11,13-14,16-17,20,23,33H,4-5,8-9,12,15H2,1-3H3,(H,27,28)(H,29,32)/t20-,23-/m1/s1
InChIKeyBFJJBUMUYSPIAW-NFBKMPQASA-N
XLogP4.96
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 10161106) is (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)c1nc2cc3ccccc3cc2[nH]1.
What is the InChIKey of (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is BFJJBUMUYSPIAW-NFBKMPQASA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2,3)23(24-27-21-13-18-10-6-7-11-19(18)14-22(21)28-24)29-25(32)20(15-30(33)16-31)12-17-8-4-5-9-17/h6-7,10-11,13-14,16-17,20,23,33H,4-5,8-9,12,15H2,1-3H3,(H,27,28)(H,29,32)/t20-,23-/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
(2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 450.58 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 10161106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).