N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

C35H38N4O6S — CID 6673555

About N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide

N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (PubChem CID 6673555) has the molecular formula C35H38N4O6S and a molecular weight of 642.78 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• PubChem CID: 6673555
• Molecular Formula: C35H38N4O6S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.25
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3cccc[n+]3[O-])C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C35H38N4O6S/c36-29-10-1-2-11-30(29)38-33(42)13-4-3-12-32(41)37-27-9-7-8-26(20-27)35-44-28(23-46-34-14-5-6-19-39(34)43)21-31(45-35)25-17-15-24(22-40)16-18-25/h1-2,5-11,14-20,28,31,35,40H,3-4,12-13,21-23,36H2,(H,37,41)(H,38,42)/t28-,31+,35+/m1/s1
• InChIKey: KVHDVNXYOXKFGE-VOGGTATGSA-N
• XLogP: 5.87
• TPSA: 149.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide (CID 6673555) is N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3cccc[n+]3[O-])C[C@@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is KVHDVNXYOXKFGE-VOGGTATGSA-N. The full InChI is InChI=1S/C35H38N4O6S/c36-29-10-1-2-11-30(29)38-33(42)13-4-3-12-32(41)37-27-9-7-8-26(20-27)35-44-28(23-46-34-14-5-6-19-39(34)43)21-31(45-35)25-17-15-24(22-40)16-18-25/h1-2,5-11,14-20,28,31,35,40H,3-4,12-13,21-23,36H2,(H,37,41)(H,38,42)/t28-,31+,35+/m1/s1.

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

N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide has a molecular weight of 642.78 g/mol, XLogP of 5.87, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]hexanediamide is sourced from PubChem (CID 6673555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).