[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate

C28H36N2O7 — CID 144995993

IUPAC[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate
SMILESCCCC(C[C@@H]1C[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OC(C)=O)CCO1)c1ccccc1
InChIInChI=1S/C28H36N2O7/c1-5-9-21(20-10-7-6-8-11-20)17-22-16-18(2)36-28(33)23(13-15-35-22)30-27(32)25-26(37-19(3)31)24(34-4)12-14-29-25/h6-8,10-12,14,18,21-23H,5,9,13,15-17H2,1-4H3,(H,30,32)/t18-,21?,22-,23-/m0/s1
InChIKeyMESLUDLECVBCNJ-JHMFPGRKSA-N
MW512.60 g/mol
LogP4.20
Rot. Bonds9

About [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate

[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate (PubChem CID 144995993) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate
PubChem CID144995993
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate
SMILESCCCC(C[C@@H]1C[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OC(C)=O)CCO1)c1ccccc1
InChIInChI=1S/C28H36N2O7/c1-5-9-21(20-10-7-6-8-11-20)17-22-16-18(2)36-28(33)23(13-15-35-22)30-27(32)25-26(37-19(3)31)24(34-4)12-14-29-25/h6-8,10-12,14,18,21-23H,5,9,13,15-17H2,1-4H3,(H,30,32)/t18-,21?,22-,23-/m0/s1
InChIKeyMESLUDLECVBCNJ-JHMFPGRKSA-N
XLogP4.20
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2R,4S,7S)-2-benzyl-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995934
[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995990
[2-[[(3S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144822229
[2-[[(3S,7S,9S)-7,9-dimethyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144662494
[2-[[(2R,3S,4S,7S)-2-benzyl-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 118652485
[2-[[(3S)-7-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995870
[2-[[(3S,7R,9S)-7-(cyclopropylmethoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144877426
[2-[[(3S,8R,9S)-8-benzyl-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 130196634
[2-[[7-benzyl-9-methyl-8-(3-methylbutyl)-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123576075
[2-[[(7R,8S,9S)-7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 126647384
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl] acetate;4-methylphenol
CID 144822104
[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118652436

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate?
The IUPAC name of [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate (CID 144995993) is [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate.
What is the SMILES notation for [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate?
The canonical SMILES for [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate is CCCC(C[C@@H]1C[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OC(C)=O)CCO1)c1ccccc1.
What is the InChIKey of [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate?
The InChIKey is MESLUDLECVBCNJ-JHMFPGRKSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-5-9-21(20-10-7-6-8-11-20)17-22-16-18(2)36-28(33)23(13-15-35-22)30-27(32)25-26(37-19(3)31)24(34-4)12-14-29-25/h6-8,10-12,14,18,21-23H,5,9,13,15-17H2,1-4H3,(H,30,32)/t18-,21?,22-,23-/m0/s1.
What are the key properties of [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate?
[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate has a molecular weight of 512.60 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate is sourced from PubChem (CID 144995993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).