ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate

C25H29NO6 — CID 93295712

IUPACethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@@H](NC(=O)c2ccccc2OC)C1
InChIInChI=1S/C25H29NO6/c1-5-32-25(28)23(20-15-18(29-2)12-13-22(20)31-4)16-10-11-17(14-16)26-24(27)19-8-6-7-9-21(19)30-3/h6-13,15-17,23H,5,14H2,1-4H3,(H,26,27)/t16-,17-,23+/m1/s1
InChIKeyMYZGNJUAFVUAIP-QZMQVMSPSA-N
MW439.51 g/mol
LogP3.73
Rot. Bonds9

About ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate

ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 93295712) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID93295712
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Nameethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@@H](NC(=O)c2ccccc2OC)C1
InChIInChI=1S/C25H29NO6/c1-5-32-25(28)23(20-15-18(29-2)12-13-22(20)31-4)16-10-11-17(14-16)26-24(27)19-8-6-7-9-21(19)30-3/h6-13,15-17,23H,5,14H2,1-4H3,(H,26,27)/t16-,17-,23+/m1/s1
InChIKeyMYZGNJUAFVUAIP-QZMQVMSPSA-N
XLogP3.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295697
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4R)-4-[(2,4-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761711
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93299853
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
CID 46115322
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
methyl 2-[4-[(2-ethoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(2-fluorophenyl)acetate
CID 71958472
methyl (2S)-2-(2-chloro-4-fluorophenyl)-2-[(1S,4R)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761001
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
CID 92760584

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 93295712) is ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate is CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@@H](NC(=O)c2ccccc2OC)C1.
What is the InChIKey of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is MYZGNJUAFVUAIP-QZMQVMSPSA-N. The full InChI is InChI=1S/C25H29NO6/c1-5-32-25(28)23(20-15-18(29-2)12-13-22(20)31-4)16-10-11-17(14-16)26-24(27)19-8-6-7-9-21(19)30-3/h6-13,15-17,23H,5,14H2,1-4H3,(H,26,27)/t16-,17-,23+/m1/s1.
What are the key properties of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate?
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 439.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 93295712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).