[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate

C29H42N2O8 — CID 121455411

IUPAC[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2CCCC[C@H](CC3CCCC3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C29H42N2O8/c1-17(2)28(34)39-25-18(3)37-29(35)22(13-9-8-12-21(25)16-20-10-6-7-11-20)31-27(33)24-26(38-19(4)32)23(36-5)14-15-30-24/h14-15,17-18,20-22,25H,6-13,16H2,1-5H3,(H,31,33)/t18-,21+,22-,25-/m0/s1
InChIKeyXXXBFVQCEOIERA-DHDULZGNSA-N
MW546.66 g/mol
LogP4.38
Rot. Bonds8

About [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate

[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate (PubChem CID 121455411) has the molecular formula C29H42N2O8 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
PubChem CID121455411
Molecular FormulaC29H42N2O8
Molecular Weight546.66 g/mol
Exact Mass546.29
IUPAC Name[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
SMILESCOc1ccnc(C(=O)N[C@H]2CCCC[C@H](CC3CCCC3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O
InChIInChI=1S/C29H42N2O8/c1-17(2)28(34)39-25-18(3)37-29(35)22(13-9-8-12-21(25)16-20-10-6-7-11-20)31-27(33)24-26(38-19(4)32)23(36-5)14-15-30-24/h14-15,17-18,20-22,25H,6-13,16H2,1-5H3,(H,31,33)/t18-,21+,22-,25-/m0/s1
InChIKeyXXXBFVQCEOIERA-DHDULZGNSA-N
XLogP4.38
TPSA130.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121460376
[(2S,3R,4R,9S)-4-(cyclopentylmethyl)-9-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121460377
[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123701974
[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123594000
[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123437256
[(3S,6S,7R)-3-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 130198976
[2-[[8-(cyclopropylmethoxy)-9-methyl-2-oxo-7-(2-phenoxyethyl)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 123907839
[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
[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-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
CID 123316978

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate (CID 121455411) is [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2CCCC[C@H](CC3CCCC3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate?
The InChIKey is XXXBFVQCEOIERA-DHDULZGNSA-N. The full InChI is InChI=1S/C29H42N2O8/c1-17(2)28(34)39-25-18(3)37-29(35)22(13-9-8-12-21(25)16-20-10-6-7-11-20)31-27(33)24-26(38-19(4)32)23(36-5)14-15-30-24/h14-15,17-18,20-22,25H,6-13,16H2,1-5H3,(H,31,33)/t18-,21+,22-,25-/m0/s1.
What are the key properties of [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate?
[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate has a molecular weight of 546.66 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 121455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).