[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate

C32H46N2O10 — CID 90270748

IUPAC[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](OC(=O)C3CCCC3)[C@@H](OC3CCCC3)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C32H46N2O10/c1-19(2)30(36)41-18-40-28-24(39-4)16-17-33-26(28)29(35)34-23-14-9-15-25(44-31(37)21-10-5-6-11-21)27(20(3)42-32(23)38)43-22-12-7-8-13-22/h16-17,19-23,25,27H,5-15,18H2,1-4H3,(H,34,35)/t20-,23-,25-,27-/m0/s1
InChIKeyQKPIMCWWGAXSEJ-ZEXKXVEZSA-N
MW618.72 g/mol
LogP4.27
Rot. Bonds11

About [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate

[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate (PubChem CID 90270748) has the molecular formula C32H46N2O10 and a molecular weight of 618.72 g/mol. Its IUPAC name is [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
PubChem CID90270748
Molecular FormulaC32H46N2O10
Molecular Weight618.72 g/mol
Exact Mass618.32
IUPAC Name[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](OC(=O)C3CCCC3)[C@@H](OC3CCCC3)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C32H46N2O10/c1-19(2)30(36)41-18-40-28-24(39-4)16-17-33-26(28)29(35)34-23-14-9-15-25(44-31(37)21-10-5-6-11-21)27(20(3)42-32(23)38)43-22-12-7-8-13-22/h16-17,19-23,25,27H,5-15,18H2,1-4H3,(H,34,35)/t20-,23-,25-,27-/m0/s1
InChIKeyQKPIMCWWGAXSEJ-ZEXKXVEZSA-N
XLogP4.27
TPSA148.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate with MolForge

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Related Compounds

[2-[[8-cyclopentyloxy-9-methyl-2-oxo-7-(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123735470
[4-methoxy-2-[[9-methyl-7,8-bis(2-methylpropoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123534770
[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460566
[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123252826
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 144662495
[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 90270597
[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)-9-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-4-(cyclopentylmethyl)-2-methyl-10-oxooxecan-3-yl] 2-methylpropanoate
CID 121460376
[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-[(7,8-dibenzyl-9-methyl-2-oxooxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123747330
[4-methoxy-2-[[9-methyl-7-(3-methylbutyl)-2-oxo-8-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123441072
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate
CID 144877322

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate?
The IUPAC name of [(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) is [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate.
What is the SMILES notation for [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate?
The canonical SMILES for [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate is COc1ccnc(C(=O)N[C@H]2CCC[C@H](OC(=O)C3CCCC3)[C@@H](OC3CCCC3)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.
What is the InChIKey of [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate?
The InChIKey is QKPIMCWWGAXSEJ-ZEXKXVEZSA-N. The full InChI is InChI=1S/C32H46N2O10/c1-19(2)30(36)41-18-40-28-24(39-4)16-17-33-26(28)29(35)34-23-14-9-15-25(44-31(37)21-10-5-6-11-21)27(20(3)42-32(23)38)43-22-12-7-8-13-22/h16-17,19-23,25,27H,5-15,18H2,1-4H3,(H,34,35)/t20-,23-,25-,27-/m0/s1.
What are the key properties of [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate?
[(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate has a molecular weight of 618.72 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,8S)-3-cyclopentyloxy-8-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] cyclopentanecarboxylate is sourced from PubChem (CID 90270748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).