3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

C35H40N4O6S2 — CID 143921984

About 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide

3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (PubChem CID 143921984) has the molecular formula C35H40N4O6S2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 143921984
• Molecular Formula: C35H40N4O6S2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.24
• IUPAC Name: 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
• SMILES: COc1ccc(SNCC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)cc1
• InChI: InChI=1S/C35H40N4O6S2/c1-24(26-13-9-6-10-14-26)37-34(41)27-20-28(22-29(21-27)39(2)47(4,43)44)35(42)38-32(19-25-11-7-5-8-12-25)33(40)23-36-46-31-17-15-30(45-3)16-18-31/h5-18,20-22,24,32-33,36,40H,19,23H2,1-4H3,(H,37,41)(H,38,42)
• InChIKey: IFMSISLRLQSOCW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide (CID 143921984) is 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is COc1ccc(SNCC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)cc1.

What is the InChIKey of 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

The InChIKey is IFMSISLRLQSOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6S2/c1-24(26-13-9-6-10-14-26)37-34(41)27-20-28(22-29(21-27)39(2)47(4,43)44)35(42)38-32(19-25-11-7-5-8-12-25)33(40)23-36-46-31-17-15-30(45-3)16-18-31/h5-18,20-22,24,32-33,36,40H,19,23H2,1-4H3,(H,37,41)(H,38,42).

What are the key properties of 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide?

3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide has a molecular weight of 676.86 g/mol, XLogP of 4.58, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-hydroxy-4-[(4-methoxyphenyl)sulfanylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 143921984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).