N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide

C38H40N6O5S — CID 6676264

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

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (PubChem CID 6676264) has the molecular formula C38H40N6O5S and a molecular weight of 692.84 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• PubChem CID: 6676264
• Molecular Formula: C38H40N6O5S
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.28
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H40N6O5S/c39-32-8-3-4-9-33(32)43-36(47)11-5-10-35(46)40-21-29-6-1-2-7-31(29)26-16-18-28(19-17-26)37-48-30(23-50-38-41-24-42-44-38)20-34(49-37)27-14-12-25(22-45)13-15-27/h1-4,6-9,12-19,24,30,34,37,45H,5,10-11,20-23,39H2,(H,40,46)(H,43,47)(H,41,42,44)/t30-,34+,37+/m0/s1
• InChIKey: JXPMLGYVYLYDED-XSFZZWOTSA-N
• XLogP: 6.31
• TPSA: 164.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide (CID 6676264) is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is JXPMLGYVYLYDED-XSFZZWOTSA-N. The full InChI is InChI=1S/C38H40N6O5S/c39-32-8-3-4-9-33(32)43-36(47)11-5-10-35(46)40-21-29-6-1-2-7-31(29)26-16-18-28(19-17-26)37-48-30(23-50-38-41-24-42-44-38)20-34(49-37)27-14-12-25(22-45)13-15-27/h1-4,6-9,12-19,24,30,34,37,45H,5,10-11,20-23,39H2,(H,40,46)(H,43,47)(H,41,42,44)/t30-,34+,37+/m0/s1.

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

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide has a molecular weight of 692.84 g/mol, XLogP of 6.31, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 6676264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).