3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide

C28H35N3O5S2 — CID 10578740

About 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide

3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide (PubChem CID 10578740) has the molecular formula C28H35N3O5S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide
• PubChem CID: 10578740
• Molecular Formula: C28H35N3O5S2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.20
• IUPAC Name: 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](NC(=O)c2cccc(N)c2C)Sc2ccccc2)cc1
• InChI: InChI=1S/C28H35N3O5S2/c1-19(2)17-31(38(34,35)23-15-13-21(36-4)14-16-23)18-26(32)28(37-22-9-6-5-7-10-22)30-27(33)24-11-8-12-25(29)20(24)3/h5-16,19,26,28,32H,17-18,29H2,1-4H3,(H,30,33)/t26-,28+/m1/s1
• InChIKey: JOLXFELLRLRPSY-IAPPQJPRSA-N
• XLogP: 4.14
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide?

The IUPAC name of 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide (CID 10578740) is 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide.

What is the SMILES notation for 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide?

The canonical SMILES for 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](NC(=O)c2cccc(N)c2C)Sc2ccccc2)cc1.

What is the InChIKey of 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide?

The InChIKey is JOLXFELLRLRPSY-IAPPQJPRSA-N. The full InChI is InChI=1S/C28H35N3O5S2/c1-19(2)17-31(38(34,35)23-15-13-21(36-4)14-16-23)18-26(32)28(37-22-9-6-5-7-10-22)30-27(33)24-11-8-12-25(29)20(24)3/h5-16,19,26,28,32H,17-18,29H2,1-4H3,(H,30,33)/t26-,28+/m1/s1.

What are the key properties of 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide?

3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide has a molecular weight of 557.74 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S,2R)-2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-2-methylbenzamide is sourced from PubChem (CID 10578740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).