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

C19H28N4O3 — CID 44576654

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H28N4O3/c1-12(2)10-11-22-13-8-6-7-9-14(13)23(18(22)26)17(25)21-15(16(20)24)19(3,4)5/h6-9,12,15H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t15-/m1/s1
InChIKeyOHSUGNFHIZEZPW-OAHLLOKOSA-N
MW360.46 g/mol
LogP2.31
Rot. Bonds5

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

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 44576654) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID44576654
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C19H28N4O3/c1-12(2)10-11-22-13-8-6-7-9-14(13)23(18(22)26)17(25)21-15(16(20)24)19(3,4)5/h6-9,12,15H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t15-/m1/s1
InChIKeyOHSUGNFHIZEZPW-OAHLLOKOSA-N
XLogP2.31
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide (CID 44576654) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide is CC(C)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is OHSUGNFHIZEZPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-12(2)10-11-22-13-8-6-7-9-14(13)23(18(22)26)17(25)21-15(16(20)24)19(3,4)5/h6-9,12,15H,10-11H2,1-5H3,(H2,20,24)(H,21,25)/t15-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 2.31, 5 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-(3-methylbutyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44576654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).