oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C29H38N4O6 — CID 134248141

IUPACoxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)OC4CCOC4)[C@@H](C)O)ccc3n2CC2CCOCC2)cn(C)c1=O
InChIInChI=1S/C29H38N4O6/c1-18-12-22(16-32(3)28(18)35)27-31-24-13-21(4-5-25(24)33(27)15-20-6-9-37-10-7-20)14-30-26(19(2)34)29(36)39-23-8-11-38-17-23/h4-5,12-13,16,19-20,23,26,30,34H,6-11,14-15,17H2,1-3H3/t19-,23?,26+/m1/s1
InChIKeyYKJGCFRRMJRNHM-YBFKRTLCSA-N
MW538.65 g/mol
LogP2.31
Rot. Bonds9

About oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 134248141) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameoxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID134248141
Molecular FormulaC29H38N4O6
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Nameoxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)OC4CCOC4)[C@@H](C)O)ccc3n2CC2CCOCC2)cn(C)c1=O
InChIInChI=1S/C29H38N4O6/c1-18-12-22(16-32(3)28(18)35)27-31-24-13-21(4-5-25(24)33(27)15-20-6-9-37-10-7-20)14-30-26(19(2)34)29(36)39-23-8-11-38-17-23/h4-5,12-13,16,19-20,23,26,30,34H,6-11,14-15,17H2,1-3H3/t19-,23?,26+/m1/s1
InChIKeyYKJGCFRRMJRNHM-YBFKRTLCSA-N
XLogP2.31
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 134248141) is oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3cc(CN[C@H](C(=O)OC4CCOC4)[C@@H](C)O)ccc3n2CC2CCOCC2)cn(C)c1=O.
What is the InChIKey of oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is YKJGCFRRMJRNHM-YBFKRTLCSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-18-12-22(16-32(3)28(18)35)27-31-24-13-21(4-5-25(24)33(27)15-20-6-9-37-10-7-20)14-30-26(19(2)34)29(36)39-23-8-11-38-17-23/h4-5,12-13,16,19-20,23,26,30,34H,6-11,14-15,17H2,1-3H3/t19-,23?,26+/m1/s1.
What are the key properties of oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 538.65 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134248141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).