(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride

C25H33ClN4O5 — CID 134248244

IUPAC(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)O)[C@@H](C)O)ccc3n2CC2CCOCC2)cn(C)c1=O.Cl
InChIInChI=1S/C25H32N4O5.ClH/c1-15-10-19(14-28(3)24(15)31)23-27-20-11-18(12-26-22(16(2)30)25(32)33)4-5-21(20)29(23)13-17-6-8-34-9-7-17;/h4-5,10-11,14,16-17,22,26,30H,6-9,12-13H2,1-3H3,(H,32,33);1H/t16-,22+;/m1./s1
InChIKeyZPCLXAJNVJBXTN-DHIMAAOOSA-N
MW505.02 g/mol
LogP2.48
Rot. Bonds8

About (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride

(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride (PubChem CID 134248244) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
PubChem CID134248244
Molecular FormulaC25H33ClN4O5
Molecular Weight505.02 g/mol
Exact Mass504.21
IUPAC Name(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)O)[C@@H](C)O)ccc3n2CC2CCOCC2)cn(C)c1=O.Cl
InChIInChI=1S/C25H32N4O5.ClH/c1-15-10-19(14-28(3)24(15)31)23-27-20-11-18(12-26-22(16(2)30)25(32)33)4-5-21(20)29(23)13-17-6-8-34-9-7-17;/h4-5,10-11,14,16-17,22,26,30H,6-9,12-13H2,1-3H3,(H,32,33);1H/t16-,22+;/m1./s1
InChIKeyZPCLXAJNVJBXTN-DHIMAAOOSA-N
XLogP2.48
TPSA118.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
The IUPAC name of (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride (CID 134248244) is (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)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-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
The canonical SMILES for (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride is Cc1cc(-c2nc3cc(CN[C@H](C(=O)O)[C@@H](C)O)ccc3n2CC2CCOCC2)cn(C)c1=O.Cl.
What is the InChIKey of (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
The InChIKey is ZPCLXAJNVJBXTN-DHIMAAOOSA-N. The full InChI is InChI=1S/C25H32N4O5.ClH/c1-15-10-19(14-28(3)24(15)31)23-27-20-11-18(12-26-22(16(2)30)25(32)33)4-5-21(20)29(23)13-17-6-8-34-9-7-17;/h4-5,10-11,14,16-17,22,26,30H,6-9,12-13H2,1-3H3,(H,32,33);1H/t16-,22+;/m1./s1.
What are the key properties of (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride?
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride has a molecular weight of 505.02 g/mol, XLogP of 2.48, 8 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-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride is sourced from PubChem (CID 134248244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).