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

C18H26N4O3 — CID 57435971

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide
SMILESCCCCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H26N4O3/c1-5-6-11-21-12-9-7-8-10-13(12)22(17(21)25)16(24)20-14(15(19)23)18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H2,19,23)(H,20,24)/t14-/m1/s1
InChIKeyAZFVXHKZVJZFIR-CQSZACIVSA-N
MW346.43 g/mol
LogP2.06
Rot. Bonds5

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

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide (PubChem CID 57435971) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide
PubChem CID57435971
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide
SMILESCCCCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C18H26N4O3/c1-5-6-11-21-12-9-7-8-10-13(12)22(17(21)25)16(24)20-14(15(19)23)18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H2,19,23)(H,20,24)/t14-/m1/s1
InChIKeyAZFVXHKZVJZFIR-CQSZACIVSA-N
XLogP2.06
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
CID 57435972
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2-methyl-1,3-oxazol-5-yl)methyl]-2-oxobenzimidazole-1-carboxamide
CID 24953416
1-butyl-3-prop-1-en-2-ylbenzimidazol-2-one
CID 12706858
[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium
CID 143641847
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-(cyclohexylmethyl)-6-fluoro-2-oxobenzimidazole-1-carboxamide
CID 24955548
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride
CID 11553970
N-[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-2,2-dimethylpropyl]-3-benzyl-2-oxobenzimidazole-1-carboxamide
CID 57463435
N-(3,3-dimethyl-1-methylsulfonylbutan-2-yl)-3-(3-hydroxybutyl)-2-oxobenzimidazole-1-carboxamide;ethane
CID 143291433
N-[(2R)-3,3-dimethyl-1-(2H-tetrazol-5-yl)butan-2-yl]-3-(3-hydroxy-3-methylbutyl)-2-oxobenzimidazole-1-carboxamide
CID 143642110
6-(3-butyl-2-oxobenzimidazol-1-yl)hexylcarbamic acid
CID 21273516
1-butyl-3-methoxybenzimidazol-2-one
CID 162373122
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2,2-dimethyloxan-4-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-1-carboxamide
CID 71120754

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide (CID 57435971) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide is CCCCn1c(=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-butyl-2-oxobenzimidazole-1-carboxamide?
The InChIKey is AZFVXHKZVJZFIR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-5-6-11-21-12-9-7-8-10-13(12)22(17(21)25)16(24)20-14(15(19)23)18(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H2,19,23)(H,20,24)/t14-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 2.06, 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-butyl-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 57435971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).