(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide

C22H31FN4O3 — CID 10180299

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C22H31FN4O3/c1-22(2,3)19(20-24-17-9-8-16(23)11-18(17)25-20)26-21(29)15(12-27(30)13-28)10-14-6-4-5-7-14/h8-9,11,13-15,19,30H,4-7,10,12H2,1-3H3,(H,24,25)(H,26,29)/t15-,19-/m1/s1
InChIKeyQREUPYKYPUBKHD-DNVCBOLYSA-N
MW418.51 g/mol
LogP3.95
Rot. Bonds8

About (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 10180299) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID10180299
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C22H31FN4O3/c1-22(2,3)19(20-24-17-9-8-16(23)11-18(17)25-20)26-21(29)15(12-27(30)13-28)10-14-6-4-5-7-14/h8-9,11,13-15,19,30H,4-7,10,12H2,1-3H3,(H,24,25)(H,26,29)/t15-,19-/m1/s1
InChIKeyQREUPYKYPUBKHD-DNVCBOLYSA-N
XLogP3.95
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.95
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)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide (CID 10180299) is (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is QREUPYKYPUBKHD-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-22(2,3)19(20-24-17-9-8-16(23)11-18(17)25-20)26-21(29)15(12-27(30)13-28)10-14-6-4-5-7-14/h8-9,11,13-15,19,30H,4-7,10,12H2,1-3H3,(H,24,25)(H,26,29)/t15-,19-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 418.51 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 10180299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).