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

C95H91N5O23 — CID 158784090

IUPAC2-[(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
SMILESCCCCCCCOc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N[C@@H](Cc3ccc(OC(=O)c4ccc(O)cc4)cc3)C(=O)O)cc2)cc1.O=C(COCc1ccccc1)Nc1ccc(C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccc(O)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/2C32H28N2O8.C31H35NO7/c1-41-26-14-2-21(3-15-26)19-29(36)33-24-10-6-22(7-11-24)30(37)34-28(31(38)39)18-20-4-16-27(17-5-20)42-32(40)23-8-12-25(35)13-9-23;35-26-14-10-24(11-15-26)32(40)42-27-16-6-21(7-17-27)18-28(31(38)39)34-30(37)23-8-12-25(13-9-23)33-29(36)20-41-19-22-4-2-1-3-5-22;1-3-4-5-6-7-20-38-26-18-10-23(11-19-26)29(33)32-28(30(34)35)21-22-8-14-27(15-9-22)39-31(36)24-12-16-25(37-2)17-13-24/h2-17,28,35H,18-19H2,1H3,(H,33,36)(H,34,37)(H,38,39);1-17,28,35H,18-20H2,(H,33,36)(H,34,37)(H,38,39);8-19,28H,3-7,20-21H2,1-2H3,(H,32,33)(H,34,35)/t2*28-;/m00./s1
InChIKeyIRLLGSUTYCSBIS-VRRQLQECSA-N
MW1670.78 g/mol
LogP14.11
Rot. Bonds38

About 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

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 (PubChem CID 158784090) has the molecular formula C95H91N5O23 and a molecular weight of 1670.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158784090
Molecular FormulaC95H91N5O23
Molecular Weight1670.78 g/mol
Exact Mass1669.61
IUPAC Name2-[(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
SMILESCCCCCCCOc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N[C@@H](Cc3ccc(OC(=O)c4ccc(O)cc4)cc3)C(=O)O)cc2)cc1.O=C(COCc1ccccc1)Nc1ccc(C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccc(O)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/2C32H28N2O8.C31H35NO7/c1-41-26-14-2-21(3-15-26)19-29(36)33-24-10-6-22(7-11-24)30(37)34-28(31(38)39)18-20-4-16-27(17-5-20)42-32(40)23-8-12-25(35)13-9-23;35-26-14-10-24(11-15-26)32(40)42-27-16-6-21(7-17-27)18-28(31(38)39)34-30(37)23-8-12-25(13-9-23)33-29(36)20-41-19-22-4-2-1-3-5-22;1-3-4-5-6-7-20-38-26-18-10-23(11-19-26)29(33)32-28(30(34)35)21-22-8-14-27(15-9-22)39-31(36)24-12-16-25(37-2)17-13-24/h2-17,28,35H,18-19H2,1H3,(H,33,36)(H,34,37)(H,38,39);1-17,28,35H,18-20H2,(H,33,36)(H,34,37)(H,38,39);8-19,28H,3-7,20-21H2,1-2H3,(H,32,33)(H,34,35)/t2*28-;/m00./s1
InChIKeyIRLLGSUTYCSBIS-VRRQLQECSA-N
XLogP14.11
TPSA413.68 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001670.78
LogP ≤ 514.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
CID 58545901
3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 76818988
(2S)-2-[[4-[[2-(4-chlorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58546018
2-[[3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoyl]amino]propanoic acid
CID 76818980
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545778
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
(2S)-2-[[4-[[2-(4-cyanophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545912
(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546027
[4-[(2S)-3-oxo-2-[[4-[[2-(4-phenoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545598
[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58546030
(2S)-2-[[4-[[2-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCOc1ccc(C(=O)NC(Cc2ccc(OC(=O)c3ccc(OC)cc3)cc2)C(=O)O)cc1.COc1ccc(CC(=O)Nc2ccc(C(=O)N[C@@H](Cc3ccc(OC(=O)c4ccc(O)cc4)cc3)C(=O)O)cc2)cc1.O=C(COCc1ccccc1)Nc1ccc(C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccc(O)cc3)cc2)C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is IRLLGSUTYCSBIS-VRRQLQECSA-N. The full InChI is InChI=1S/2C32H28N2O8.C31H35NO7/c1-41-26-14-2-21(3-15-26)19-29(36)33-24-10-6-22(7-11-24)30(37)34-28(31(38)39)18-20-4-16-27(17-5-20)42-32(40)23-8-12-25(35)13-9-23;35-26-14-10-24(11-15-26)32(40)42-27-16-6-21(7-17-27)18-28(31(38)39)34-30(37)23-8-12-25(13-9-23)33-29(36)20-41-19-22-4-2-1-3-5-22;1-3-4-5-6-7-20-38-26-18-10-23(11-19-26)29(33)32-28(30(34)35)21-22-8-14-27(15-9-22)39-31(36)24-12-16-25(37-2)17-13-24/h2-17,28,35H,18-19H2,1H3,(H,33,36)(H,34,37)(H,38,39);1-17,28,35H,18-20H2,(H,33,36)(H,34,37)(H,38,39);8-19,28H,3-7,20-21H2,1-2H3,(H,32,33)(H,34,35)/t2*28-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1670.78 g/mol, XLogP of 14.11, 38 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158784090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).