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

C20H28N4O5 — CID 44576673

IUPACN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C20H28N4O5/c1-19(2,3)15(16(21)25)22-17(26)24-14-7-5-4-6-13(14)23(18(24)27)12-20(28)8-10-29-11-9-20/h4-7,15,28H,8-12H2,1-3H3,(H2,21,25)(H,22,26)/t15-/m1/s1
InChIKeyKURKEOISCSRDFI-OAHLLOKOSA-N
MW404.47 g/mol
LogP0.80
Rot. Bonds4

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

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide (PubChem CID 44576673) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide
PubChem CID44576673
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC NameN-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2(O)CCOCC2)c2ccccc21)C(N)=O
InChIInChI=1S/C20H28N4O5/c1-19(2,3)15(16(21)25)22-17(26)24-14-7-5-4-6-13(14)23(18(24)27)12-20(28)8-10-29-11-9-20/h4-7,15,28H,8-12H2,1-3H3,(H2,21,25)(H,22,26)/t15-/m1/s1
InChIKeyKURKEOISCSRDFI-OAHLLOKOSA-N
XLogP0.80
TPSA128.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CJ-040714
CID 11350913
6-fluoro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 11166796
(S)-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-isopentyl-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576654
N-((2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 11553971
N-((1S)-1-(Aminocarbonyl)-2,2-dimethylpropyl)-2,3-dihydro-3-(3-hydroxy-3-methylbutyl)-2-oxo-1H-benzimidazole-1-carboxamide
CID 24857887
N-((S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-oxo-3-((tetrahydrofuran-2-yl)methyl)-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 24953766
(S)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576570
(S)-N-(1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576588
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 44576623
(S)-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(2-(4-hydroxy-tetrahydro-2H-pyran-4-yl)ethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576674
(S)-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(2-hydroxy-2-methylpropyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576675
(S)-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44593612

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide (CID 44576673) is N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide is CC(C)(C)[C@H](NC(=O)n1c(=O)n(CC2(O)CCOCC2)c2ccccc21)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide?
The InChIKey is KURKEOISCSRDFI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-19(2,3)15(16(21)25)22-17(26)24-14-7-5-4-6-13(14)23(18(24)27)12-20(28)8-10-29-11-9-20/h4-7,15,28H,8-12H2,1-3H3,(H2,21,25)(H,22,26)/t15-/m1/s1.
What are the key properties of N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44576673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).