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

C29H37NO5 — CID 93299853

IUPACethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCCCCc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@H](C(=O)OCC)c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C29H37NO5/c1-5-7-8-9-20-10-12-21(13-11-20)28(31)30-23-15-14-22(18-23)27(29(32)35-6-2)25-19-24(33-3)16-17-26(25)34-4/h10-17,19,22-23,27H,5-9,18H2,1-4H3,(H,30,31)/t22-,23+,27-/m0/s1
InChIKeyFPVFMJHDTPWJDH-OBTVHEKISA-N
MW479.62 g/mol
LogP5.46
Rot. Bonds12

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

ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 93299853) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID93299853
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Nameethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCCCCCc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@H](C(=O)OCC)c3cc(OC)ccc3OC)C2)cc1
InChIInChI=1S/C29H37NO5/c1-5-7-8-9-20-10-12-21(13-11-20)28(31)30-23-15-14-22(18-23)27(29(32)35-6-2)25-19-24(33-3)16-17-26(25)34-4/h10-17,19,22-23,27H,5-9,18H2,1-4H3,(H,30,31)/t22-,23+,27-/m0/s1
InChIKeyFPVFMJHDTPWJDH-OBTVHEKISA-N
XLogP5.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761316
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-(naphthalene-2-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 93310104
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1S,4S)-4-[(2-methoxybenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 93295712
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[(5-nitrofuran-2-carbonyl)amino]cyclopent-2-en-1-yl]acetate
CID 46115322
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 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl 2-[4-[[2,6-bis(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(2,5-dimethoxyphenyl)acetate
CID 46102375
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl 2-[4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 46082530
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 93299853) is ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is CCCCCc1ccc(C(=O)N[C@@H]2C=C[C@H]([C@H](C(=O)OCC)c3cc(OC)ccc3OC)C2)cc1.
What is the InChIKey of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is FPVFMJHDTPWJDH-OBTVHEKISA-N. The full InChI is InChI=1S/C29H37NO5/c1-5-7-8-9-20-10-12-21(13-11-20)28(31)30-23-15-14-22(18-23)27(29(32)35-6-2)25-19-24(33-3)16-17-26(25)34-4/h10-17,19,22-23,27H,5-9,18H2,1-4H3,(H,30,31)/t22-,23+,27-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate?
ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 479.62 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,5-dimethoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 93299853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).