3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C34H42N6O6S — CID 71488030

About 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 71488030) has the molecular formula C34H42N6O6S and a molecular weight of 662.81 g/mol. Its IUPAC name is 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 71488030
• Molecular Formula: C34H42N6O6S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.29
• IUPAC Name: 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC(C)C(O)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)nn1
• InChI: InChI=1S/C34H42N6O6S/c1-22(2)32(42)30-20-40(38-37-30)21-31(41)29(16-24-12-8-6-9-13-24)36-34(44)27-17-26(18-28(19-27)39(4)47(5,45)46)33(43)35-23(3)25-14-10-7-11-15-25/h6-15,17-20,22-23,29,31-32,41-42H,16,21H2,1-5H3,(H,35,43)(H,36,44)/t23-,29+,31+,32?/m1/s1
• InChIKey: UCKHTFDGDZIESQ-MLYAFAEYSA-N
• XLogP: 3.26
• TPSA: 166.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 71488030) is 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(C)C(O)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)nn1.

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

The InChIKey is UCKHTFDGDZIESQ-MLYAFAEYSA-N. The full InChI is InChI=1S/C34H42N6O6S/c1-22(2)32(42)30-20-40(38-37-30)21-31(41)29(16-24-12-8-6-9-13-24)36-34(44)27-17-26(18-28(19-27)39(4)47(5,45)46)33(43)35-23(3)25-14-10-7-11-15-25/h6-15,17-20,22-23,29,31-32,41-42H,16,21H2,1-5H3,(H,35,43)(H,36,44)/t23-,29+,31+,32?/m1/s1.

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

3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 662.81 g/mol, XLogP of 3.26, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3S)-3-hydroxy-4-[4-(1-hydroxy-2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 71488030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).