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

C29H40N4O5 — CID 122538583

IUPAC2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CNC(C(=O)OCC(C)C)C(C)O)cc3n2CC2CCCCO2)cn(C)c1=O
InChIInChI=1S/C29H40N4O5/c1-18(2)17-38-29(36)26(20(4)34)30-14-21-9-10-24-25(13-21)33(16-23-8-6-7-11-37-23)27(31-24)22-12-19(3)28(35)32(5)15-22/h9-10,12-13,15,18,20,23,26,30,34H,6-8,11,14,16-17H2,1-5H3
InChIKeyMBELGXPNWWVNQY-UHFFFAOYSA-N
MW524.66 g/mol
LogP3.32
Rot. Bonds10

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

2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 122538583) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID122538583
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Name2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CNC(C(=O)OCC(C)C)C(C)O)cc3n2CC2CCCCO2)cn(C)c1=O
InChIInChI=1S/C29H40N4O5/c1-18(2)17-38-29(36)26(20(4)34)30-14-21-9-10-24-25(13-21)33(16-23-8-6-7-11-37-23)27(31-24)22-12-19(3)28(35)32(5)15-22/h9-10,12-13,15,18,20,23,26,30,34H,6-8,11,14,16-17H2,1-5H3
InChIKeyMBELGXPNWWVNQY-UHFFFAOYSA-N
XLogP3.32
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 122538583) is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CNC(C(=O)OCC(C)C)C(C)O)cc3n2CC2CCCCO2)cn(C)c1=O.
What is the InChIKey of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is MBELGXPNWWVNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-18(2)17-38-29(36)26(20(4)34)30-14-21-9-10-24-25(13-21)33(16-23-8-6-7-11-37-23)27(31-24)22-12-19(3)28(35)32(5)15-22/h9-10,12-13,15,18,20,23,26,30,34H,6-8,11,14,16-17H2,1-5H3.
What are the key properties of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 524.66 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-2-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 122538583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).