[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C30H44N2O11 — CID 123437256

IUPAC[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCOCC(=O)OCOc1c(OC)ccnc1C(=O)NC1COCC(CC2CCCC2)C(OC(=O)C(C)C)C(C)OC1=O
InChIInChI=1S/C30H44N2O11/c1-6-38-16-24(33)40-17-41-27-23(37-5)11-12-31-25(27)28(34)32-22-15-39-14-21(13-20-9-7-8-10-20)26(19(4)42-30(22)36)43-29(35)18(2)3/h11-12,18-22,26H,6-10,13-17H2,1-5H3,(H,32,34)
InChIKeyKVMBWVOSMWHXJW-UHFFFAOYSA-N
MW608.69 g/mol
LogP2.83
Rot. Bonds13

About [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 123437256) has the molecular formula C30H44N2O11 and a molecular weight of 608.69 g/mol. Its IUPAC name is [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID123437256
Molecular FormulaC30H44N2O11
Molecular Weight608.69 g/mol
Exact Mass608.29
IUPAC Name[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCCOCC(=O)OCOc1c(OC)ccnc1C(=O)NC1COCC(CC2CCCC2)C(OC(=O)C(C)C)C(C)OC1=O
InChIInChI=1S/C30H44N2O11/c1-6-38-16-24(33)40-17-41-27-23(37-5)11-12-31-25(27)28(34)32-22-15-39-14-21(13-20-9-7-8-10-20)26(19(4)42-30(22)36)43-29(35)18(2)3/h11-12,18-22,26H,6-10,13-17H2,1-5H3,(H,32,34)
InChIKeyKVMBWVOSMWHXJW-UHFFFAOYSA-N
XLogP2.83
TPSA157.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(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-(cyclohexylmethyl)-9-methyl-8-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123816397
[(2S,3R,4R,9S)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121460376
[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-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123594000
[2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 118653425
[(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,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate
CID 144877322
[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
[8-benzyl-3-[[3-(ethoxycarbonyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761379
[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 169451423
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 144662495

Frequently Asked Questions

What is the IUPAC name of [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [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) is [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CCOCC(=O)OCOc1c(OC)ccnc1C(=O)NC1COCC(CC2CCCC2)C(OC(=O)C(C)C)C(C)OC1=O.
What is the InChIKey of [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is KVMBWVOSMWHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O11/c1-6-38-16-24(33)40-17-41-27-23(37-5)11-12-31-25(27)28(34)32-22-15-39-14-21(13-20-9-7-8-10-20)26(19(4)42-30(22)36)43-29(35)18(2)3/h11-12,18-22,26H,6-10,13-17H2,1-5H3,(H,32,34).
What are the key properties of [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 608.69 g/mol, XLogP of 2.83, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopentylmethyl)-3-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 123437256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).