3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid

C33H36N4O6S — CID 68726047

About 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid

3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid (PubChem CID 68726047) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid
• PubChem CID: 68726047
• Molecular Formula: C33H36N4O6S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.24
• IUPAC Name: 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid
• SMILES: COc1cccc(CNc2ccc(CC[C@H](C)NC(=O)c3cc(C(=O)O)cc(C(=O)N(C)Cc4nc(C)cs4)c3)cc2O)c1
• InChI: InChI=1S/C33H36N4O6S/c1-20(8-9-22-10-11-28(29(38)13-22)34-17-23-6-5-7-27(12-23)43-4)36-31(39)24-14-25(16-26(15-24)33(41)42)32(40)37(3)18-30-35-21(2)19-44-30/h5-7,10-16,19-20,34,38H,8-9,17-18H2,1-4H3,(H,36,39)(H,41,42)/t20-/m0/s1
• InChIKey: TXFPRJQLHHOMOH-FQEVSTJZSA-N
• XLogP: 5.50
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid?

The IUPAC name of 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid (CID 68726047) is 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid.

What is the SMILES notation for 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid?

The canonical SMILES for 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid is COc1cccc(CNc2ccc(CC[C@H](C)NC(=O)c3cc(C(=O)O)cc(C(=O)N(C)Cc4nc(C)cs4)c3)cc2O)c1.

What is the InChIKey of 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid?

The InChIKey is TXFPRJQLHHOMOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-20(8-9-22-10-11-28(29(38)13-22)34-17-23-6-5-7-27(12-23)43-4)36-31(39)24-14-25(16-26(15-24)33(41)42)32(40)37(3)18-30-35-21(2)19-44-30/h5-7,10-16,19-20,34,38H,8-9,17-18H2,1-4H3,(H,36,39)(H,41,42)/t20-/m0/s1.

What are the key properties of 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid?

3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid has a molecular weight of 616.74 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]phenyl]butan-2-yl]carbamoyl]-5-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 68726047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).