diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate

C32H41NO7 — CID 11786171

IUPACdiethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)[C@@H]1CCC/C1=C/N(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C32H41NO7/c1-7-38-29(34)28(30(35)39-8-2)27(22-13-10-9-11-14-22)26-16-12-15-23(26)21-33(31(36)40-32(3,4)5)24-17-19-25(37-6)20-18-24/h9-11,13-14,17-21,26-28H,7-8,12,15-16H2,1-6H3/b23-21-/t26-,27+/m1/s1
InChIKeyGOBCBGODLIDVBL-LLXKTYSLSA-N
MW551.68 g/mol
LogP6.65
Rot. Bonds10

About diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate

diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate (PubChem CID 11786171) has the molecular formula C32H41NO7 and a molecular weight of 551.68 g/mol. Its IUPAC name is diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate
PubChem CID11786171
Molecular FormulaC32H41NO7
Molecular Weight551.68 g/mol
Exact Mass551.29
IUPAC Namediethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)[C@@H]1CCC/C1=C/N(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C32H41NO7/c1-7-38-29(34)28(30(35)39-8-2)27(22-13-10-9-11-14-22)26-16-12-15-23(26)21-33(31(36)40-32(3,4)5)24-17-19-25(37-6)20-18-24/h9-11,13-14,17-21,26-28H,7-8,12,15-16H2,1-6H3/b23-21-/t26-,27+/m1/s1
InChIKeyGOBCBGODLIDVBL-LLXKTYSLSA-N
XLogP6.65
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2S)-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]cyclohexylidene]methyl]-N-(4-methoxyphenyl)carbamate
CID 24939595
ethyl (Z,3R,4S)-3-(4-bromophenyl)-6-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-5-methyl-4-phenylhex-5-enoate
CID 101396330
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-[(4S)-2-oxooxan-4-yl]-3-phenylprop-1-enyl]carbamate
CID 102091619
tert-butyl N-(4-methoxyphenyl)-N-[(Z,3S)-3-[(2R,3R)-2-methyl-5-oxooxolan-3-yl]-3-phenylprop-1-enyl]carbamate
CID 134917783
tert-butyl N-(4-methoxyphenyl)-N-[(R)-[(1R)-3-oxocyclopentyl]-phenylmethyl]carbamate
CID 102091617
tert-butyl N-(4-methoxyphenyl)-N-[(E,3R)-3-methyl-4-phenylbut-1-enyl]carbamate
CID 11111359
methyl (2R)-2-[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-phenylacetate
CID 10737969
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504
tert-butyl N-[(E,3S,4S)-5,5-dicyano-4-methyl-3,4-diphenylpent-1-enyl]-N-(4-methoxyphenyl)carbamate
CID 101268594
tert-butyl N-(4-methoxyphenyl)-N-[(1Z,3R)-3-[(E)-2-phenylethenyl]hexa-1,5-dienyl]carbamate
CID 11429643
tert-butyl N-[(1E,3S)-3-cyclohexylhexa-1,5-dienyl]-N-(4-methoxyphenyl)carbamate
CID 11783979
tert-butyl N-(2,2-dibromoethenyl)-N-(4-methoxyphenyl)carbamate
CID 164687395

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate (CID 11786171) is diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](c1ccccc1)[C@@H]1CCC/C1=C/N(C(=O)OC(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate?
The InChIKey is GOBCBGODLIDVBL-LLXKTYSLSA-N. The full InChI is InChI=1S/C32H41NO7/c1-7-38-29(34)28(30(35)39-8-2)27(22-13-10-9-11-14-22)26-16-12-15-23(26)21-33(31(36)40-32(3,4)5)24-17-19-25(37-6)20-18-24/h9-11,13-14,17-21,26-28H,7-8,12,15-16H2,1-6H3/b23-21-/t26-,27+/m1/s1.
What are the key properties of diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate?
diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate has a molecular weight of 551.68 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(S)-[(1S,2Z)-2-[[4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methylidene]cyclopentyl]-phenylmethyl]propanedioate is sourced from PubChem (CID 11786171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).