N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

C32H36N6O5S — CID 6676732

About N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide

N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 6676732) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 6676732
• Molecular Formula: C32H36N6O5S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.25
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: Cn1cnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C32H36N6O5S/c1-38-20-34-37-32(38)44-19-25-17-28(22-11-9-21(18-39)10-12-22)43-31(42-25)23-13-15-24(16-14-23)35-29(40)7-4-8-30(41)36-27-6-3-2-5-26(27)33/h2-3,5-6,9-16,20,25,28,31,39H,4,7-8,17-19,33H2,1H3,(H,35,40)(H,36,41)/t25-,28+,31+/m0/s1
• InChIKey: MSYZNNCBZZNTDK-BOBPPRSMSA-N
• XLogP: 4.97
• TPSA: 153.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 6676732) is N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is Cn1cnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(NC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1.

What is the InChIKey of N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

The InChIKey is MSYZNNCBZZNTDK-BOBPPRSMSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-38-20-34-37-32(38)44-19-25-17-28(22-11-9-21(18-39)10-12-22)43-31(42-25)23-13-15-24(16-14-23)35-29(40)7-4-8-30(41)36-27-6-3-2-5-26(27)33/h2-3,5-6,9-16,20,25,28,31,39H,4,7-8,17-19,33H2,1H3,(H,35,40)(H,36,41)/t25-,28+,31+/m0/s1.

What are the key properties of N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide?

N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 616.74 g/mol, XLogP of 4.97, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 6676732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).