3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid

C37H42N2O7S — CID 123662916

IUPAC3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid
SMILESC=CC(=CSC)CC(=O)Nc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OCCCCCCC)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C37H42N2O7S/c1-4-6-7-8-9-22-45-31-20-14-29(15-21-31)37(44)46-32-18-10-27(11-19-32)23-33(36(42)43)39-35(41)28-12-16-30(17-13-28)38-34(40)24-26(5-2)25-47-3/h5,10-21,25,33H,2,4,6-9,22-24H2,1,3H3,(H,38,40)(H,39,41)(H,42,43)
InChIKeyXWYCKEYUAQJYPZ-UHFFFAOYSA-N
MW658.82 g/mol
LogP7.44
Rot. Bonds19

About 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid

3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid (PubChem CID 123662916) has the molecular formula C37H42N2O7S and a molecular weight of 658.82 g/mol. Its IUPAC name is 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid
PubChem CID123662916
Molecular FormulaC37H42N2O7S
Molecular Weight658.82 g/mol
Exact Mass658.27
IUPAC Name3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid
SMILESC=CC(=CSC)CC(=O)Nc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OCCCCCCC)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C37H42N2O7S/c1-4-6-7-8-9-22-45-31-20-14-29(15-21-31)37(44)46-32-18-10-27(11-19-32)23-33(36(42)43)39-35(41)28-12-16-30(17-13-28)38-34(40)24-26(5-2)25-47-3/h5,10-21,25,33H,2,4,6-9,22-24H2,1,3H3,(H,38,40)(H,39,41)(H,42,43)
InChIKeyXWYCKEYUAQJYPZ-UHFFFAOYSA-N
XLogP7.44
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
CID 76819125
(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
CID 58545818
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545596
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 76818980

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid (CID 123662916) is 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid is C=CC(=CSC)CC(=O)Nc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OCCCCCCC)cc3)cc2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid?
The InChIKey is XWYCKEYUAQJYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O7S/c1-4-6-7-8-9-22-45-31-20-14-29(15-21-31)37(44)46-32-18-10-27(11-19-32)23-33(36(42)43)39-35(41)28-12-16-30(17-13-28)38-34(40)24-26(5-2)25-47-3/h5,10-21,25,33H,2,4,6-9,22-24H2,1,3H3,(H,38,40)(H,39,41)(H,42,43).
What are the key properties of 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid?
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid has a molecular weight of 658.82 g/mol, XLogP of 7.44, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[3-(methylsulfanylmethylidene)pent-4-enoylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 123662916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).