[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate

C33H42N2O11 — CID 144662495

IUPAC[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
SMILESCCOCC(=O)OCOc1c(OC)ccnc1C(=O)N[C@H]1CCC[C@H](Oc2ccccc2)C(OC(=O)C2CCCC2)[C@H](C)OC1=O
InChIInChI=1S/C33H42N2O11/c1-4-41-19-27(36)42-20-43-30-25(40-3)17-18-34-28(30)31(37)35-24-15-10-16-26(45-23-13-6-5-7-14-23)29(21(2)44-33(24)39)46-32(38)22-11-8-9-12-22/h5-7,13-14,17-18,21-22,24,26,29H,4,8-12,15-16,19-20H2,1-3H3,(H,35,37)/t21-,24-,26-,29?/m0/s1
InChIKeyKRJMHWOHFZERBZ-JHYWQPMMSA-N
MW642.70 g/mol
LogP3.77
Rot. Bonds13

About [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate

[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate (PubChem CID 144662495) has the molecular formula C33H42N2O11 and a molecular weight of 642.70 g/mol. Its IUPAC name is [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
PubChem CID144662495
Molecular FormulaC33H42N2O11
Molecular Weight642.70 g/mol
Exact Mass642.28
IUPAC Name[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
SMILESCCOCC(=O)OCOc1c(OC)ccnc1C(=O)N[C@H]1CCC[C@H](Oc2ccccc2)C(OC(=O)C2CCCC2)[C@H](C)OC1=O
InChIInChI=1S/C33H42N2O11/c1-4-41-19-27(36)42-20-43-30-25(40-3)17-18-34-28(30)31(37)35-24-15-10-16-26(45-23-13-6-5-7-14-23)29(21(2)44-33(24)39)46-32(38)22-11-8-9-12-22/h5-7,13-14,17-18,21-22,24,26,29H,4,8-12,15-16,19-20H2,1-3H3,(H,35,37)/t21-,24-,26-,29?/m0/s1
InChIKeyKRJMHWOHFZERBZ-JHYWQPMMSA-N
XLogP3.77
TPSA157.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 53.77
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

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
[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-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123329697
[(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)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
CID 123316978
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 90270748
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate
CID 144877322
[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
CID 118652439
[4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123461376
[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123441072

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
The IUPAC name of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate (CID 144662495) is [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate.
What is the SMILES notation for [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
The canonical SMILES for [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate is CCOCC(=O)OCOc1c(OC)ccnc1C(=O)N[C@H]1CCC[C@H](Oc2ccccc2)C(OC(=O)C2CCCC2)[C@H](C)OC1=O.
What is the InChIKey of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
The InChIKey is KRJMHWOHFZERBZ-JHYWQPMMSA-N. The full InChI is InChI=1S/C33H42N2O11/c1-4-41-19-27(36)42-20-43-30-25(40-3)17-18-34-28(30)31(37)35-24-15-10-16-26(45-23-13-6-5-7-14-23)29(21(2)44-33(24)39)46-32(38)22-11-8-9-12-22/h5-7,13-14,17-18,21-22,24,26,29H,4,8-12,15-16,19-20H2,1-3H3,(H,35,37)/t21-,24-,26-,29?/m0/s1.
What are the key properties of [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate?
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate has a molecular weight of 642.70 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate is sourced from PubChem (CID 144662495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).