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

C30H44N2O9 — CID 121460376

IUPAC[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-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)c1OCOC(C)=O
InChIInChI=1S/C30H44N2O9/c1-18(2)29(35)41-26-19(3)40-30(36)23(13-9-8-12-22(26)16-21-10-6-7-11-21)32-28(34)25-27(39-17-38-20(4)33)24(37-5)14-15-31-25/h14-15,18-19,21-23,26H,6-13,16-17H2,1-5H3,(H,32,34)/t19-,22+,23-,26-/m0/s1
InChIKeyAFKMNFZUDZNSRP-AOXNNKNRSA-N
MW576.69 g/mol
LogP4.36
Rot. Bonds10

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

[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate (PubChem CID 121460376) has the molecular formula C30H44N2O9 and a molecular weight of 576.69 g/mol. Its IUPAC name is [(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-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-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
PubChem CID121460376
Molecular FormulaC30H44N2O9
Molecular Weight576.69 g/mol
Exact Mass576.30
IUPAC Name[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-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)c1OCOC(C)=O
InChIInChI=1S/C30H44N2O9/c1-18(2)29(35)41-26-19(3)40-30(36)23(13-9-8-12-22(26)16-21-10-6-7-11-21)32-28(34)25-27(39-17-38-20(4)33)24(37-5)14-15-31-25/h14-15,18-19,21-23,26H,6-13,16-17H2,1-5H3,(H,32,34)/t19-,22+,23-,26-/m0/s1
InChIKeyAFKMNFZUDZNSRP-AOXNNKNRSA-N
XLogP4.36
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4R,9S)-9-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121455411
[(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
[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460566
[2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
CID 123316978
[2-[[7-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123816397
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123367677
[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 90270762
[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123534770

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-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-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate (CID 121460376) is [(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-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-(acetyloxymethoxy)-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-(acetyloxymethoxy)-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)c1OCOC(C)=O.
What is the InChIKey of [(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate?
The InChIKey is AFKMNFZUDZNSRP-AOXNNKNRSA-N. The full InChI is InChI=1S/C30H44N2O9/c1-18(2)29(35)41-26-19(3)40-30(36)23(13-9-8-12-22(26)16-21-10-6-7-11-21)32-28(34)25-27(39-17-38-20(4)33)24(37-5)14-15-31-25/h14-15,18-19,21-23,26H,6-13,16-17H2,1-5H3,(H,32,34)/t19-,22+,23-,26-/m0/s1.
What are the key properties of [(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate?
[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate has a molecular weight of 576.69 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 121460376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).