(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

C40H44N2O9 — CID 58545778

IUPAC(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4OC)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C40H44N2O9/c1-4-5-6-7-8-23-50-32-20-13-29(14-21-32)40(47)51-33-18-9-27(10-19-33)24-35(39(45)46)42-38(44)28-11-16-31(17-12-28)41-37(43)25-30-15-22-34(48-2)26-36(30)49-3/h9-22,26,35H,4-8,23-25H2,1-3H3,(H,41,43)(H,42,44)(H,45,46)/t35-/m0/s1
InChIKeyVLGKNZNQEWOQPB-DHUJRADRSA-N
MW696.80 g/mol
LogP6.88
Rot. Bonds19

About (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid

(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (PubChem CID 58545778) has the molecular formula C40H44N2O9 and a molecular weight of 696.80 g/mol. Its IUPAC name is (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
PubChem CID58545778
Molecular FormulaC40H44N2O9
Molecular Weight696.80 g/mol
Exact Mass696.30
IUPAC Name(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4OC)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C40H44N2O9/c1-4-5-6-7-8-23-50-32-20-13-29(14-21-32)40(47)51-33-18-9-27(10-19-33)24-35(39(45)46)42-38(44)28-11-16-31(17-12-28)41-37(43)25-30-15-22-34(48-2)26-36(30)49-3/h9-22,26,35H,4-8,23-25H2,1-3H3,(H,41,43)(H,42,44)(H,45,46)/t35-/m0/s1
InChIKeyVLGKNZNQEWOQPB-DHUJRADRSA-N
XLogP6.88
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
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-(2,3-difluorophenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545596
[4-[(2S)-2-[[4-[[2-(2,3-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545929
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
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
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546067
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
[4-[(2S)-3-oxo-2-[[4-[[2-(2-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58546030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid (CID 58545778) is (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4OC)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
The InChIKey is VLGKNZNQEWOQPB-DHUJRADRSA-N. The full InChI is InChI=1S/C40H44N2O9/c1-4-5-6-7-8-23-50-32-20-13-29(14-21-32)40(47)51-33-18-9-27(10-19-33)24-35(39(45)46)42-38(44)28-11-16-31(17-12-28)41-37(43)25-30-15-22-34(48-2)26-36(30)49-3/h9-22,26,35H,4-8,23-25H2,1-3H3,(H,41,43)(H,42,44)(H,45,46)/t35-/m0/s1.
What are the key properties of (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid?
(2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid has a molecular weight of 696.80 g/mol, XLogP of 6.88, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[2-(2,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 58545778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).