N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride

C20H30ClN5O4 — CID 11553970

IUPACN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O.Cl
InChIInChI=1S/C20H29N5O4.ClH/c1-3-14(2)17(18(21)26)22-19(27)25-16-7-5-4-6-15(16)24(20(25)28)9-8-23-10-12-29-13-11-23;/h4-7,14,17H,3,8-13H2,1-2H3,(H2,21,26)(H,22,27);1H/t14-,17-;/m0./s1
InChIKeyLJXKSTPXAGUARS-RVXRQPKJSA-N
MW439.94 g/mol
LogP1.01
Rot. Bonds7

About N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride

N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride (PubChem CID 11553970) has the molecular formula C20H30ClN5O4 and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride
PubChem CID11553970
Molecular FormulaC20H30ClN5O4
Molecular Weight439.94 g/mol
Exact Mass439.20
IUPAC NameN-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride
SMILESCC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O.Cl
InChIInChI=1S/C20H29N5O4.ClH/c1-3-14(2)17(18(21)26)22-19(27)25-16-7-5-4-6-15(16)24(20(25)28)9-8-23-10-12-29-13-11-23;/h4-7,14,17H,3,8-13H2,1-2H3,(H2,21,26)(H,22,27);1H/t14-,17-;/m0./s1
InChIKeyLJXKSTPXAGUARS-RVXRQPKJSA-N
XLogP1.01
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-methyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]pentanoic acid
CID 68918767
N-[(3S)-1-hydroxyhexan-3-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 69023962
3-(2-morpholin-4-ylethyl)-2-oxo-N-(2,4,4-trimethylpentan-2-yl)benzimidazole-1-carboxamide
CID 66785202
N-(4-methylcyclohexyl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66784008
[(2S)-3,3-dimethyl-2-[[3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carbonyl]amino]butanimidoyl]-hydrazinylidene-methylazanium
CID 143641847
ethane;1-methyl-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 143665895
N-(1-adamantylmethyl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66783944
N-(2,3-dihydro-1H-inden-1-yl)-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
CID 66783995
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-3-butyl-2-oxobenzimidazole-1-carboxamide
CID 57435971
1-[6-(methylamino)hexyl]-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 21273406
1-(2-chloroethyl)-3-(2-morpholin-4-ylethyl)benzimidazol-2-one
CID 18630863
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-oxo-3-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
CID 57435972

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride?
The IUPAC name of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride (CID 11553970) is N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride is CC[C@H](C)[C@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)C(N)=O.Cl.
What is the InChIKey of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride?
The InChIKey is LJXKSTPXAGUARS-RVXRQPKJSA-N. The full InChI is InChI=1S/C20H29N5O4.ClH/c1-3-14(2)17(18(21)26)22-19(27)25-16-7-5-4-6-15(16)24(20(25)28)9-8-23-10-12-29-13-11-23;/h4-7,14,17H,3,8-13H2,1-2H3,(H2,21,26)(H,22,27);1H/t14-,17-;/m0./s1.
What are the key properties of N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride?
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride has a molecular weight of 439.94 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide;hydrochloride is sourced from PubChem (CID 11553970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).