N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide

C21H29FN4O3 — CID 24955548

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCCC2)c2ccc(F)cc21)C(N)=O
InChIInChI=1S/C21H29FN4O3/c1-21(2,3)17(18(23)27)24-19(28)26-16-11-14(22)9-10-15(16)25(20(26)29)12-13-7-5-4-6-8-13/h9-11,13,17H,4-8,12H2,1-3H3,(H2,23,27)(H,24,28)/t17-/m1/s1
InChIKeyAVWBIKALXZDAAK-QGZVFWFLSA-N
MW404.49 g/mol
LogP2.98
Rot. Bonds4

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide (PubChem CID 24955548) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide
PubChem CID24955548
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCCC2)c2ccc(F)cc21)C(N)=O
InChIInChI=1S/C21H29FN4O3/c1-21(2,3)17(18(23)27)24-19(28)26-16-11-14(22)9-10-15(16)25(20(26)29)12-13-7-5-4-6-8-13/h9-11,13,17H,4-8,12H2,1-3H3,(H2,23,27)(H,24,28)/t17-/m1/s1
InChIKeyAVWBIKALXZDAAK-QGZVFWFLSA-N
XLogP2.98
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide (CID 24955548) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide is CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCCC2)c2ccc(F)cc21)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide?
The InChIKey is AVWBIKALXZDAAK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-21(2,3)17(18(23)27)24-19(28)26-16-11-14(22)9-10-15(16)25(20(26)29)12-13-7-5-4-6-8-13/h9-11,13,17H,4-8,12H2,1-3H3,(H2,23,27)(H,24,28)/t17-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 24955548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).