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

C34H42N6O5S — CID 71487914

About 3-N-[(2S,3S)-3-hydroxy-4-[4-(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-(2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 71487914) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is 3-N-[(2S,3S)-3-hydroxy-4-[4-(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-(2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 71487914
• Molecular Formula: C34H42N6O5S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.29
• IUPAC Name: 3-N-[(2S,3S)-3-hydroxy-4-[4-(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)Cc1cn(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/C34H42N6O5S/c1-23(2)16-29-21-40(38-37-29)22-32(41)31(17-25-12-8-6-9-13-25)36-34(43)28-18-27(19-30(20-28)39(4)46(5,44)45)33(42)35-24(3)26-14-10-7-11-15-26/h6-15,18-21,23-24,31-32,41H,16-17,22H2,1-5H3,(H,35,42)(H,36,43)/t24-,31+,32+/m1/s1
• InChIKey: ZLORZUIGIIUVFP-OBVGZQLQSA-N
• XLogP: 3.77
• TPSA: 146.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3S)-3-hydroxy-4-[4-(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-(2-methylpropyl)triazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 71487914) is 3-N-[(2S,3S)-3-hydroxy-4-[4-(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-(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-(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)Cc1cn(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-(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 ZLORZUIGIIUVFP-OBVGZQLQSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-23(2)16-29-21-40(38-37-29)22-32(41)31(17-25-12-8-6-9-13-25)36-34(43)28-18-27(19-30(20-28)39(4)46(5,44)45)33(42)35-24(3)26-14-10-7-11-15-26/h6-15,18-21,23-24,31-32,41H,16-17,22H2,1-5H3,(H,35,42)(H,36,43)/t24-,31+,32+/m1/s1.

What are the key properties of 3-N-[(2S,3S)-3-hydroxy-4-[4-(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-(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 646.81 g/mol, XLogP of 3.77, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3S)-3-hydroxy-4-[4-(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 71487914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).