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

C35H37N3O5S — CID 6676360

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

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide (PubChem CID 6676360) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
• PubChem CID: 6676360
• Molecular Formula: C35H37N3O5S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.25
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
• SMILES: Nc1ccccc1NC(=O)CCCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C35H37N3O5S/c36-30-12-4-5-13-31(30)38-34(41)15-7-14-33(40)37-27-9-6-8-26(20-27)35-42-28(23-44-29-10-2-1-3-11-29)21-32(43-35)25-18-16-24(22-39)17-19-25/h1-6,8-13,16-20,28,32,35,39H,7,14-15,21-23,36H2,(H,37,40)(H,38,41)/t28-,32+,35+/m0/s1
• InChIKey: SAHWGVJFLZDVQE-OBAPADDSSA-N
• XLogP: 6.85
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide (CID 6676360) is N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide is Nc1ccccc1NC(=O)CCCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is SAHWGVJFLZDVQE-OBAPADDSSA-N. The full InChI is InChI=1S/C35H37N3O5S/c36-30-12-4-5-13-31(30)38-34(41)15-7-14-33(40)37-27-9-6-8-26(20-27)35-42-28(23-44-29-10-2-1-3-11-29)21-32(43-35)25-18-16-24(22-39)17-19-25/h1-6,8-13,16-20,28,32,35,39H,7,14-15,21-23,36H2,(H,37,40)(H,38,41)/t28-,32+,35+/m0/s1.

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

N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide has a molecular weight of 611.76 g/mol, XLogP of 6.85, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide is sourced from PubChem (CID 6676360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).