propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate

C27H38N4O6 — CID 134248438

IUPACpropan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
SMILESCOCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(OCCNC(C(=O)OC(C)C)C(C)O)ccc21
InChIInChI=1S/C27H38N4O6/c1-16(2)37-27(34)24(19(5)32)28-10-11-36-21-8-9-23-22(13-21)29-25(31(23)18(4)15-35-7)20-12-17(3)26(33)30(6)14-20/h8-9,12-14,16,18-19,24,28,32H,10-11,15H2,1-7H3
InChIKeyKCDCKJDYYWKLST-UHFFFAOYSA-N
MW514.62 g/mol
LogP2.59
Rot. Bonds12

About propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate

propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate (PubChem CID 134248438) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
PubChem CID134248438
Molecular FormulaC27H38N4O6
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Namepropan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
SMILESCOCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(OCCNC(C(=O)OC(C)C)C(C)O)ccc21
InChIInChI=1S/C27H38N4O6/c1-16(2)37-27(34)24(19(5)32)28-10-11-36-21-8-9-23-22(13-21)29-25(31(23)18(4)15-35-7)20-12-17(3)26(33)30(6)14-20/h8-9,12-14,16,18-19,24,28,32H,10-11,15H2,1-7H3
InChIKeyKCDCKJDYYWKLST-UHFFFAOYSA-N
XLogP2.59
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?
The IUPAC name of propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate (CID 134248438) is propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate.
What is the SMILES notation for propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?
The canonical SMILES for propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate is COCC(C)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(OCCNC(C(=O)OC(C)C)C(C)O)ccc21.
What is the InChIKey of propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?
The InChIKey is KCDCKJDYYWKLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-16(2)37-27(34)24(19(5)32)28-10-11-36-21-8-9-23-22(13-21)29-25(31(23)18(4)15-35-7)20-12-17(3)26(33)30(6)14-20/h8-9,12-14,16,18-19,24,28,32H,10-11,15H2,1-7H3.
What are the key properties of propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate?
propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate has a molecular weight of 514.62 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate is sourced from PubChem (CID 134248438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).