N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

C21H31N5O4 — CID 44576623

IUPACN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C21H31N5O4/c1-21(2,3)17(18(27)22-4)23-19(28)26-16-8-6-5-7-15(16)25(20(26)29)10-9-24-11-13-30-14-12-24/h5-8,17H,9-14H2,1-4H3,(H,22,27)(H,23,28)/t17-/m1/s1
InChIKeyLFTJOXDFIITNTM-QGZVFWFLSA-N
MW417.51 g/mol
LogP0.85
Rot. Bonds5

About N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide

N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 44576623) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID44576623
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC NameN-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C
InChIInChI=1S/C21H31N5O4/c1-21(2,3)17(18(27)22-4)23-19(28)26-16-8-6-5-7-15(16)25(20(26)29)10-9-24-11-13-30-14-12-24/h5-8,17H,9-14H2,1-4H3,(H,22,27)(H,23,28)/t17-/m1/s1
InChIKeyLFTJOXDFIITNTM-QGZVFWFLSA-N
XLogP0.85
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-isopentyl-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576654
1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 166451583
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide
CID 10688893
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
3-isopropyl-2-oxo-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-1-carboxamide
CID 44249188
(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
(S)-N-(1-cyano-2,2-dimethylpropyl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576639
(S)-N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-3-((4-hydroxy-tetrahydro-2H-pyran-4-yl)methyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
CID 44576673
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide (CID 44576623) is N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is CNC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is LFTJOXDFIITNTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-21(2,3)17(18(27)22-4)23-19(28)26-16-8-6-5-7-15(16)25(20(26)29)10-9-24-11-13-30-14-12-24/h5-8,17H,9-14H2,1-4H3,(H,22,27)(H,23,28)/t17-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 44576623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).