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]methyl]pentanediamide

C33H38N6O5S — CID 6676744

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]methyl]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]methyl]pentanediamide (PubChem CID 6676744) has the molecular formula C33H38N6O5S and a molecular weight of 630.77 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]methyl]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]methyl]pentanediamide
• PubChem CID: 6676744
• Molecular Formula: C33H38N6O5S
• Molecular Weight: 630.77 g/mol
• Exact Mass: 630.26
• 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]methyl]pentanediamide
• SMILES: Cn1cnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C33H38N6O5S/c1-39-21-36-38-33(39)45-20-26-17-29(24-13-11-23(19-40)12-14-24)44-32(43-26)25-15-9-22(10-16-25)18-35-30(41)7-4-8-31(42)37-28-6-3-2-5-27(28)34/h2-3,5-6,9-16,21,26,29,32,40H,4,7-8,17-20,34H2,1H3,(H,35,41)(H,37,42)/t26-,29+,32+/m0/s1
• InChIKey: MBJOFJDGNHVWLA-MRPJDYLLSA-N
• XLogP: 4.65
• TPSA: 153.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.77
LogP ≤ 5	4.65
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]methyl]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]methyl]pentanediamide (CID 6676744) 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]methyl]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]methyl]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]methyl]pentanediamide is Cn1cnnc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=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]methyl]pentanediamide?

The InChIKey is MBJOFJDGNHVWLA-MRPJDYLLSA-N. The full InChI is InChI=1S/C33H38N6O5S/c1-39-21-36-38-33(39)45-20-26-17-29(24-13-11-23(19-40)12-14-24)44-32(43-26)25-15-9-22(10-16-25)18-35-30(41)7-4-8-31(42)37-28-6-3-2-5-27(28)34/h2-3,5-6,9-16,21,26,29,32,40H,4,7-8,17-20,34H2,1H3,(H,35,41)(H,37,42)/t26-,29+,32+/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]methyl]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]methyl]pentanediamide has a molecular weight of 630.77 g/mol, XLogP of 4.65, 13 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]methyl]pentanediamide is sourced from PubChem (CID 6676744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).