N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide

C21H30N4O4 — CID 46905057

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C21H30N4O4/c1-21(2,3)17(18(22)26)23-19(27)25-16-7-5-4-6-15(16)24(20(25)28)11-8-14-9-12-29-13-10-14/h4-7,14,17H,8-13H2,1-3H3,(H2,22,26)(H,23,27)/t17-/m1/s1
InChIKeyZKLHQVBOKHBSPT-QGZVFWFLSA-N
MW402.50 g/mol
LogP2.08
Rot. Bonds5

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide (PubChem CID 46905057) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide
PubChem CID46905057
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C21H30N4O4/c1-21(2,3)17(18(22)26)23-19(27)25-16-7-5-4-6-15(16)24(20(25)28)11-8-14-9-12-29-13-10-14/h4-7,14,17H,8-13H2,1-3H3,(H2,22,26)(H,23,27)/t17-/m1/s1
InChIKeyZKLHQVBOKHBSPT-QGZVFWFLSA-N
XLogP2.08
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide (CID 46905057) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide is CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2CCOCC2)c2ccccc21)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
The InChIKey is ZKLHQVBOKHBSPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-21(2,3)17(18(22)26)23-19(27)25-16-7-5-4-6-15(16)24(20(25)28)11-8-14-9-12-29-13-10-14/h4-7,14,17H,8-13H2,1-3H3,(H2,22,26)(H,23,27)/t17-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[2-(oxan-4-yl)ethyl]-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 46905057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).