(2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C38H41N5O6S2 — CID 6682131

About (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 6682131) has the molecular formula C38H41N5O6S2 and a molecular weight of 727.91 g/mol. Its IUPAC name is (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 6682131
• Molecular Formula: C38H41N5O6S2
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.25
• IUPAC Name: (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncn[nH]4)O3)cc2)cc1
• InChI: InChI=1S/C38H41N5O6S2/c1-25-8-18-32(19-9-25)51(46,47)43-33(20-27-6-4-3-5-7-27)36(45)39-21-28-10-16-31(17-11-28)37-48-34(23-50-38-40-24-41-42-38)26(2)35(49-37)30-14-12-29(22-44)13-15-30/h3-19,24,26,33-35,37,43-44H,20-23H2,1-2H3,(H,39,45)(H,40,41,42)/t26-,33+,34+,35?,37+/m0/s1
• InChIKey: YPWZGLBBXFFYSX-UCPYMWKOSA-N
• XLogP: 5.40
• TPSA: 155.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 6682131) is (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ncn[nH]4)O3)cc2)cc1.

What is the InChIKey of (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is YPWZGLBBXFFYSX-UCPYMWKOSA-N. The full InChI is InChI=1S/C38H41N5O6S2/c1-25-8-18-32(19-9-25)51(46,47)43-33(20-27-6-4-3-5-7-27)36(45)39-21-28-10-16-31(17-11-28)37-48-34(23-50-38-40-24-41-42-38)26(2)35(49-37)30-14-12-29(22-44)13-15-30/h3-19,24,26,33-35,37,43-44H,20-23H2,1-2H3,(H,39,45)(H,40,41,42)/t26-,33+,34+,35?,37+/m0/s1.

What are the key properties of (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 727.91 g/mol, XLogP of 5.40, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 6682131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).