2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid

C35H43N3O7S — CID 76819039

IUPAC2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(CC(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C35H43N3O7S/c1-2-3-4-5-8-23-45-30-19-21-31(22-20-30)46(43,44)38-29-15-11-25(12-16-29)24-32(35(41)42)37-34(40)27-13-17-28(18-14-27)36-33(39)26-9-6-7-10-26/h11-22,26,32,38H,2-10,23-24H2,1H3,(H,36,39)(H,37,40)(H,41,42)
InChIKeyPHQGGIGHCJVYLZ-UHFFFAOYSA-N
MW649.81 g/mol
LogP6.39
Rot. Bonds17

About 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid

2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 76819039) has the molecular formula C35H43N3O7S and a molecular weight of 649.81 g/mol. Its IUPAC name is 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid
PubChem CID76819039
Molecular FormulaC35H43N3O7S
Molecular Weight649.81 g/mol
Exact Mass649.28
IUPAC Name2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(CC(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C35H43N3O7S/c1-2-3-4-5-8-23-45-30-19-21-31(22-20-30)46(43,44)38-29-15-11-25(12-16-29)24-32(35(41)42)37-34(40)27-13-17-28(18-14-27)36-33(39)26-9-6-7-10-26/h11-22,26,32,38H,2-10,23-24H2,1H3,(H,36,39)(H,37,40)(H,41,42)
InChIKeyPHQGGIGHCJVYLZ-UHFFFAOYSA-N
XLogP6.39
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid
CID 58545899
(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546027
(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764375
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
CID 58545818
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
CID 76819125
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid (CID 76819039) is 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid is CCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(CC(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is PHQGGIGHCJVYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O7S/c1-2-3-4-5-8-23-45-30-19-21-31(22-20-30)46(43,44)38-29-15-11-25(12-16-29)24-32(35(41)42)37-34(40)27-13-17-28(18-14-27)36-33(39)26-9-6-7-10-26/h11-22,26,32,38H,2-10,23-24H2,1H3,(H,36,39)(H,37,40)(H,41,42).
What are the key properties of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid?
2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 649.81 g/mol, XLogP of 6.39, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 76819039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).