1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate

C24H40N2O6 — CID 67519954

IUPAC1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC(C(=O)OC(CO)CO)C(C)(C)C)c1=O
InChIInChI=1S/C24H40N2O6/c1-7-10-12-26-19(11-8-2)16(9-3)13-18(22(26)30)21(29)25-20(24(4,5)6)23(31)32-17(14-27)15-28/h13,17,20,27-28H,7-12,14-15H2,1-6H3,(H,25,29)
InChIKeyCPEHUEGQPXMBHT-UHFFFAOYSA-N
MW452.59 g/mol
LogP2.20
Rot. Bonds12

About 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate

1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 67519954) has the molecular formula C24H40N2O6 and a molecular weight of 452.59 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
PubChem CID67519954
Molecular FormulaC24H40N2O6
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Name1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC(C(=O)OC(CO)CO)C(C)(C)C)c1=O
InChIInChI=1S/C24H40N2O6/c1-7-10-12-26-19(11-8-2)16(9-3)13-18(22(26)30)21(29)25-20(24(4,5)6)23(31)32-17(14-27)15-28/h13,17,20,27-28H,7-12,14-15H2,1-6H3,(H,25,29)
InChIKeyCPEHUEGQPXMBHT-UHFFFAOYSA-N
XLogP2.20
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate (CID 67519954) is 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate is CCCCn1c(CCC)c(CC)cc(C(=O)NC(C(=O)OC(CO)CO)C(C)(C)C)c1=O.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is CPEHUEGQPXMBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O6/c1-7-10-12-26-19(11-8-2)16(9-3)13-18(22(26)30)21(29)25-20(24(4,5)6)23(31)32-17(14-27)15-28/h13,17,20,27-28H,7-12,14-15H2,1-6H3,(H,25,29).
What are the key properties of 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 452.59 g/mol, XLogP of 2.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 2-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 67519954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).