(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride

C24H33ClN4O5 — CID 134248391

IUPAC(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
SMILESCCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CN[C@H](C(=O)O)[C@@H](C)O)ccc21.Cl
InChIInChI=1S/C24H32N4O5.ClH/c1-6-18(13-33-5)28-20-8-7-16(11-25-21(15(3)29)24(31)32)10-19(20)26-22(28)17-9-14(2)23(30)27(4)12-17;/h7-10,12,15,18,21,25,29H,6,11,13H2,1-5H3,(H,31,32);1H/t15-,18?,21+;/m1./s1
InChIKeyTYVWTKXKRVDDOJ-MVXPPEIASA-N
MW493.00 g/mol
LogP2.65
Rot. Bonds10

About (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride

(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride (PubChem CID 134248391) has the molecular formula C24H33ClN4O5 and a molecular weight of 493.00 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
PubChem CID134248391
Molecular FormulaC24H33ClN4O5
Molecular Weight493.00 g/mol
Exact Mass492.21
IUPAC Name(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
SMILESCCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CN[C@H](C(=O)O)[C@@H](C)O)ccc21.Cl
InChIInChI=1S/C24H32N4O5.ClH/c1-6-18(13-33-5)28-20-8-7-16(11-25-21(15(3)29)24(31)32)10-19(20)26-22(28)17-9-14(2)23(30)27(4)12-17;/h7-10,12,15,18,21,25,29H,6,11,13H2,1-5H3,(H,31,32);1H/t15-,18?,21+;/m1./s1
InChIKeyTYVWTKXKRVDDOJ-MVXPPEIASA-N
XLogP2.65
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
The IUPAC name of (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride (CID 134248391) is (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
The canonical SMILES for (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride is CCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CN[C@H](C(=O)O)[C@@H](C)O)ccc21.Cl.
What is the InChIKey of (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
The InChIKey is TYVWTKXKRVDDOJ-MVXPPEIASA-N. The full InChI is InChI=1S/C24H32N4O5.ClH/c1-6-18(13-33-5)28-20-8-7-16(11-25-21(15(3)29)24(31)32)10-19(20)26-22(28)17-9-14(2)23(30)27(4)12-17;/h7-10,12,15,18,21,25,29H,6,11,13H2,1-5H3,(H,31,32);1H/t15-,18?,21+;/m1./s1.
What are the key properties of (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride has a molecular weight of 493.00 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride is sourced from PubChem (CID 134248391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).