(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid

C37H36Cl3N3O7S — CID 129131429

About (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid (PubChem CID 129131429) has the molecular formula C37H36Cl3N3O7S and a molecular weight of 773.13 g/mol. Its IUPAC name is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid
• PubChem CID: 129131429
• Molecular Formula: C37H36Cl3N3O7S
• Molecular Weight: 773.13 g/mol
• Exact Mass: 771.13
• IUPAC Name: (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid
• SMILES: CC(C)(S)CCCOc1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)c3ccc(C(=O)NCc4cccc(O)c4)cc3Cl)C(=O)O)cc2)c(Cl)c1
• InChI: InChI=1S/C37H36Cl3N3O7S/c1-37(2,51)13-4-14-50-26-18-29(39)32(30(40)19-26)35(47)42-24-10-7-21(8-11-24)16-31(36(48)49)43-34(46)27-12-9-23(17-28(27)38)33(45)41-20-22-5-3-6-25(44)15-22/h3,5-12,15,17-19,31,44,51H,4,13-14,16,20H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-/m0/s1
• InChIKey: IHQLVQIWYLPUOR-HKBQPEDESA-N
• XLogP: 7.83
• TPSA: 154.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.13
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid (CID 129131429) is (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid is CC(C)(S)CCCOc1cc(Cl)c(C(=O)Nc2ccc(C[C@H](NC(=O)c3ccc(C(=O)NCc4cccc(O)c4)cc3Cl)C(=O)O)cc2)c(Cl)c1.

What is the InChIKey of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid?

The InChIKey is IHQLVQIWYLPUOR-HKBQPEDESA-N. The full InChI is InChI=1S/C37H36Cl3N3O7S/c1-37(2,51)13-4-14-50-26-18-29(39)32(30(40)19-26)35(47)42-24-10-7-21(8-11-24)16-31(36(48)49)43-34(46)27-12-9-23(17-28(27)38)33(45)41-20-22-5-3-6-25(44)15-22/h3,5-12,15,17-19,31,44,51H,4,13-14,16,20H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)(H,48,49)/t31-/m0/s1.

What are the key properties of (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid?

(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 773.13 g/mol, XLogP of 7.83, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[4-[[2,6-dichloro-4-(4-methyl-4-sulfanylpentoxy)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 129131429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).