2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid

C73H80N4O15 — CID 159374547

IUPAC2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc([C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C38H40N2O8.C35H40N2O7/c1-2-3-4-5-9-24-47-32-20-16-30(17-21-32)38(45)48-33-22-14-28(15-23-33)35(37(43)44)40-36(42)29-12-18-31(19-13-29)39-34(41)26-46-25-27-10-7-6-8-11-27;1-2-3-4-5-8-23-43-29-19-15-27(16-20-29)35(42)44-30-21-13-24(14-22-30)31(34(40)41)37-33(39)26-11-17-28(18-12-26)36-32(38)25-9-6-7-10-25/h6-8,10-23,35H,2-5,9,24-26H2,1H3,(H,39,41)(H,40,42)(H,43,44);11-22,25,31H,2-10,23H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t35-;/m0./s1
InChIKeyLKDJNEAYPCMSDH-XLQCLRHOSA-N
MW1253.46 g/mol
LogP13.91
Rot. Bonds33

About 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid

2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid (PubChem CID 159374547) has the molecular formula C73H80N4O15 and a molecular weight of 1253.46 g/mol. Its IUPAC name is 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid
PubChem CID159374547
Molecular FormulaC73H80N4O15
Molecular Weight1253.46 g/mol
Exact Mass1252.56
IUPAC Name2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc([C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C38H40N2O8.C35H40N2O7/c1-2-3-4-5-9-24-47-32-20-16-30(17-21-32)38(45)48-33-22-14-28(15-23-33)35(37(43)44)40-36(42)29-12-18-31(19-13-29)39-34(41)26-46-25-27-10-7-6-8-11-27;1-2-3-4-5-8-23-43-29-19-15-27(16-20-29)35(42)44-30-21-13-24(14-22-30)31(34(40)41)37-33(39)26-11-17-28(18-12-26)36-32(38)25-9-6-7-10-25/h6-8,10-23,35H,2-5,9,24-26H2,1H3,(H,39,41)(H,40,42)(H,43,44);11-22,25,31H,2-10,23H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t35-;/m0./s1
InChIKeyLKDJNEAYPCMSDH-XLQCLRHOSA-N
XLogP13.91
TPSA271.29 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.46
LogP ≤ 513.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid
CID 58545759
(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
CID 58545901
2-[(4-heptoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid;(2S)-3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 158784090
4-[4-[[1-carboxy-2-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]ethyl]carbamoyl]anilino]-4-oxobutanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoyl]amino]propanoic acid;[4-[(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-(2-hydroxyprop-2-enylamino)-3-oxopropyl]phenyl] 4-heptoxybenzoate;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 158012973
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546027
(2S)-2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid
CID 58545899
2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid
CID 76819039
[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58546030
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(1-phenylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
CID 58545818
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid (CID 159374547) is 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C(NC(=O)c3ccc(NC(=O)C4CCCC4)cc3)C(=O)O)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc([C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid?
The InChIKey is LKDJNEAYPCMSDH-XLQCLRHOSA-N. The full InChI is InChI=1S/C38H40N2O8.C35H40N2O7/c1-2-3-4-5-9-24-47-32-20-16-30(17-21-32)38(45)48-33-22-14-28(15-23-33)35(37(43)44)40-36(42)29-12-18-31(19-13-29)39-34(41)26-46-25-27-10-7-6-8-11-27;1-2-3-4-5-8-23-43-29-19-15-27(16-20-29)35(42)44-30-21-13-24(14-22-30)31(34(40)41)37-33(39)26-11-17-28(18-12-26)36-32(38)25-9-6-7-10-25/h6-8,10-23,35H,2-5,9,24-26H2,1H3,(H,39,41)(H,40,42)(H,43,44);11-22,25,31H,2-10,23H2,1H3,(H,36,38)(H,37,39)(H,40,41)/t35-;/m0./s1.
What are the key properties of 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid?
2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid has a molecular weight of 1253.46 g/mol, XLogP of 13.91, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid;(2S)-2-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 159374547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).