[2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate

C32H43IN2O9 — CID 130473503

IUPAC[2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OCOC(=O)COCC)CCO[C@@H]1CCc1ccc(I)cc1
InChIInChI=1S/C32H43IN2O9/c1-5-7-8-24-21(3)44-32(38)25(16-18-41-26(24)14-11-22-9-12-23(33)13-10-22)35-31(37)29-30(27(39-4)15-17-34-29)43-20-42-28(36)19-40-6-2/h9-10,12-13,15,17,21,24-26H,5-8,11,14,16,18-20H2,1-4H3,(H,35,37)/t21-,24-,25-,26+/m0/s1
InChIKeySPRSQYFBKYEVQX-CPPMQADQSA-N
MW726.61 g/mol
LogP4.87
Rot. Bonds15

About [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate

[2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate (PubChem CID 130473503) has the molecular formula C32H43IN2O9 and a molecular weight of 726.61 g/mol. Its IUPAC name is [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate.

Molecular Properties

Compound Name[2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
PubChem CID130473503
Molecular FormulaC32H43IN2O9
Molecular Weight726.61 g/mol
Exact Mass726.20
IUPAC Name[2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OCOC(=O)COCC)CCO[C@@H]1CCc1ccc(I)cc1
InChIInChI=1S/C32H43IN2O9/c1-5-7-8-24-21(3)44-32(38)25(16-18-41-26(24)14-11-22-9-12-23(33)13-10-22)35-31(37)29-30(27(39-4)15-17-34-29)43-20-42-28(36)19-40-6-2/h9-10,12-13,15,17,21,24-26H,5-8,11,14,16,18-20H2,1-4H3,(H,35,37)/t21-,24-,25-,26+/m0/s1
InChIKeySPRSQYFBKYEVQX-CPPMQADQSA-N
XLogP4.87
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.61
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate with MolForge

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Related Compounds

[2-[[(2R,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
CID 118652497
[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
[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118652436
[2-[[7-(cyclopentylmethyl)-8-(cyclopropylmethoxy)-9-methyl-2-oxooxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate
CID 123316978
[(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-[[(7R,8R,9S)-8-butyl-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 163518392
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxooxonan-4-yl] 2-methylpropanoate
CID 144877322
[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995990
[4-methoxy-2-[(10-methyl-8-oxo-3,3a,4,5,6,7,10,10a-octahydro-2H-furo[2,3-c]oxonin-7-yl)carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123584224
[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
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 144662495
[2-[[(3S,8S,9S,10S)-8,9-bis[(4-methoxyphenyl)methoxy]-10-methyl-2-oxo-1,6-dioxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460564

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?
The IUPAC name of [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate (CID 130473503) is [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate.
What is the SMILES notation for [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?
The canonical SMILES for [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate is CCCC[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)c2nccc(OC)c2OCOC(=O)COCC)CCO[C@@H]1CCc1ccc(I)cc1.
What is the InChIKey of [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?
The InChIKey is SPRSQYFBKYEVQX-CPPMQADQSA-N. The full InChI is InChI=1S/C32H43IN2O9/c1-5-7-8-24-21(3)44-32(38)25(16-18-41-26(24)14-11-22-9-12-23(33)13-10-22)35-31(37)29-30(27(39-4)15-17-34-29)43-20-42-28(36)19-40-6-2/h9-10,12-13,15,17,21,24-26H,5-8,11,14,16,18-20H2,1-4H3,(H,35,37)/t21-,24-,25-,26+/m0/s1.
What are the key properties of [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate?
[2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate has a molecular weight of 726.61 g/mol, XLogP of 4.87, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4S,7S)-3-butyl-2-[2-(4-iodophenyl)ethyl]-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-ethoxyacetate is sourced from PubChem (CID 130473503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).