(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

C24H32N4O5 — CID 139566833

IUPAC(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
SMILESCc1cc(C2Nc3ccc(CN[C@H](C(=O)O)C(C)O)cc3N2C2CCOCC2)cn(C)c1=O
InChIInChI=1S/C24H32N4O5/c1-14-10-17(13-27(3)23(14)30)22-26-19-5-4-16(12-25-21(15(2)29)24(31)32)11-20(19)28(22)18-6-8-33-9-7-18/h4-5,10-11,13,15,18,21-22,25-26,29H,6-9,12H2,1-3H3,(H,31,32)/t15?,21-,22?/m0/s1
InChIKeyVXGOEOWJBXGDGR-DKXYKWQCSA-N
MW456.54 g/mol
LogP1.73
Rot. Bonds7

About (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid

(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (PubChem CID 139566833) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
PubChem CID139566833
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid
SMILESCc1cc(C2Nc3ccc(CN[C@H](C(=O)O)C(C)O)cc3N2C2CCOCC2)cn(C)c1=O
InChIInChI=1S/C24H32N4O5/c1-14-10-17(13-27(3)23(14)30)22-26-19-5-4-16(12-25-21(15(2)29)24(31)32)11-20(19)28(22)18-6-8-33-9-7-18/h4-5,10-11,13,15,18,21-22,25-26,29H,6-9,12H2,1-3H3,(H,31,32)/t15?,21-,22?/m0/s1
InChIKeyVXGOEOWJBXGDGR-DKXYKWQCSA-N
XLogP1.73
TPSA116.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid (CID 139566833) is (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is Cc1cc(C2Nc3ccc(CN[C@H](C(=O)O)C(C)O)cc3N2C2CCOCC2)cn(C)c1=O.
What is the InChIKey of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is VXGOEOWJBXGDGR-DKXYKWQCSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-14-10-17(13-27(3)23(14)30)22-26-19-5-4-16(12-25-21(15(2)29)24(31)32)11-20(19)28(22)18-6-8-33-9-7-18/h4-5,10-11,13,15,18,21-22,25-26,29H,6-9,12H2,1-3H3,(H,31,32)/t15?,21-,22?/m0/s1.
What are the key properties of (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid?
(2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 456.54 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-yl)-1,2-dihydrobenzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 139566833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).