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

C25H34N4O4 — CID 134248377

IUPAC2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)C)C(C)O)ccc21
InChIInChI=1S/C25H34N4O4/c1-7-29-21-9-8-18(12-26-22(17(5)30)25(32)33-14-15(2)3)11-20(21)27-23(29)19-10-16(4)24(31)28(6)13-19/h8-11,13,15,17,22,26,30H,7,12,14H2,1-6H3
InChIKeyGEIDKTANMDMNKC-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.77
Rot. Bonds9

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

2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 134248377) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID134248377
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)C)C(C)O)ccc21
InChIInChI=1S/C25H34N4O4/c1-7-29-21-9-8-18(12-26-22(17(5)30)25(32)33-14-15(2)3)11-20(21)27-23(29)19-10-16(4)24(31)28(6)13-19/h8-11,13,15,17,22,26,30H,7,12,14H2,1-6H3
InChIKeyGEIDKTANMDMNKC-UHFFFAOYSA-N
XLogP2.77
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 134248377) is 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate is CCn1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OCC(C)C)C(C)O)ccc21.
What is the InChIKey of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is GEIDKTANMDMNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-7-29-21-9-8-18(12-26-22(17(5)30)25(32)33-14-15(2)3)11-20(21)27-23(29)19-10-16(4)24(31)28(6)13-19/h8-11,13,15,17,22,26,30H,7,12,14H2,1-6H3.
What are the key properties of 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 454.57 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-ethylbenzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134248377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).