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

C38H43N3O8S — CID 58546027

IUPAC(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C38H43N3O8S/c1-2-3-4-5-9-24-49-33-20-22-34(23-21-33)50(46,47)41-32-16-12-28(13-17-32)25-35(38(44)45)40-37(43)30-14-18-31(19-15-30)39-36(42)27-48-26-29-10-7-6-8-11-29/h6-8,10-23,35,41H,2-5,9,24-27H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t35-/m0/s1
InChIKeyORSAERKKTJAMQU-DHUJRADRSA-N
MW701.84 g/mol
LogP6.42
Rot. Bonds20

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

(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid (PubChem CID 58546027) has the molecular formula C38H43N3O8S and a molecular weight of 701.84 g/mol. Its IUPAC name is (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
PubChem CID58546027
Molecular FormulaC38H43N3O8S
Molecular Weight701.84 g/mol
Exact Mass701.28
IUPAC Name(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid
SMILESCCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C38H43N3O8S/c1-2-3-4-5-9-24-49-33-20-22-34(23-21-33)50(46,47)41-32-16-12-28(13-17-32)25-35(38(44)45)40-37(43)30-14-18-31(19-15-30)39-36(42)27-48-26-29-10-7-6-8-11-29/h6-8,10-23,35,41H,2-5,9,24-27H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t35-/m0/s1
InChIKeyORSAERKKTJAMQU-DHUJRADRSA-N
XLogP6.42
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
2-[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]propanoic acid
CID 76819039
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
2-[[(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoyl]amino]acetic acid
CID 58545901
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 54765154
4-ethoxy-N-[4-[[(2-phenylmethoxyacetyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 55359716
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[4-[(2-phenoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546067
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-[(2-thiophen-3-ylacetyl)amino]benzoyl]amino]propanoic acid
CID 54765072
(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
[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)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid (CID 58546027) is (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid is CCCCCCCOc1ccc(S(=O)(=O)Nc2ccc(C[C@H](NC(=O)c3ccc(NC(=O)COCc4ccccc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is ORSAERKKTJAMQU-DHUJRADRSA-N. The full InChI is InChI=1S/C38H43N3O8S/c1-2-3-4-5-9-24-49-33-20-22-34(23-21-33)50(46,47)41-32-16-12-28(13-17-32)25-35(38(44)45)40-37(43)30-14-18-31(19-15-30)39-36(42)27-48-26-29-10-7-6-8-11-29/h6-8,10-23,35,41H,2-5,9,24-27H2,1H3,(H,39,42)(H,40,43)(H,44,45)/t35-/m0/s1.
What are the key properties of (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid?
(2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 701.84 g/mol, XLogP of 6.42, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(4-heptoxyphenyl)sulfonylamino]phenyl]-2-[[4-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58546027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).