N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide

C19H26N4O4 — CID 24953766

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCO2)c2ccccc21)C(N)=O
InChIInChI=1S/C19H26N4O4/c1-19(2,3)15(16(20)24)21-17(25)23-14-9-5-4-8-13(14)22(18(23)26)11-12-7-6-10-27-12/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3,(H2,20,24)(H,21,25)/t12?,15-/m1/s1
InChIKeyCATXKTUUSUDLHR-WPZCJLIBSA-N
MW374.44 g/mol
LogP1.44
Rot. Bonds4

About N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide (PubChem CID 24953766) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide
PubChem CID24953766
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCO2)c2ccccc21)C(N)=O
InChIInChI=1S/C19H26N4O4/c1-19(2,3)15(16(20)24)21-17(25)23-14-9-5-4-8-13(14)22(18(23)26)11-12-7-6-10-27-12/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3,(H2,20,24)(H,21,25)/t12?,15-/m1/s1
InChIKeyCATXKTUUSUDLHR-WPZCJLIBSA-N
XLogP1.44
TPSA108.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.44
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]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide (CID 24953766) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide is CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2CCCO2)c2ccccc21)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide?
The InChIKey is CATXKTUUSUDLHR-WPZCJLIBSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-19(2,3)15(16(20)24)21-17(25)23-14-9-5-4-8-13(14)22(18(23)26)11-12-7-6-10-27-12/h4-5,8-9,12,15H,6-7,10-11H2,1-3H3,(H2,20,24)(H,21,25)/t12?,15-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 1.44, 4 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]-2-oxo-3-(oxolan-2-ylmethyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 24953766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).