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

C39H42N4O5S2 — CID 6678241

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

N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (PubChem CID 6678241) has the molecular formula C39H42N4O5S2 and a molecular weight of 710.92 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• PubChem CID: 6678241
• Molecular Formula: C39H42N4O5S2
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.26
• IUPAC Name: N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C39H42N4O5S2/c40-31-12-5-6-13-32(31)42-37(46)17-4-2-1-3-16-36(45)41-29-11-9-10-28(22-29)38-47-30(23-34(48-38)27-20-18-26(24-44)19-21-27)25-49-39-43-33-14-7-8-15-35(33)50-39/h5-15,18-22,30,34,38,44H,1-4,16-17,23-25,40H2,(H,41,45)(H,42,46)/t30-,34+,38+/m0/s1
• InChIKey: NYNFKEXDLVGIJK-IUMHZHRASA-N
• XLogP: 8.63
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide (CID 6678241) is N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1cccc([C@@H]2O[C@H](CSc3nc4ccccc4s3)C[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is NYNFKEXDLVGIJK-IUMHZHRASA-N. The full InChI is InChI=1S/C39H42N4O5S2/c40-31-12-5-6-13-32(31)42-37(46)17-4-2-1-3-16-36(45)41-29-11-9-10-28(22-29)38-47-30(23-34(48-38)27-20-18-26(24-44)19-21-27)25-49-39-43-33-14-7-8-15-35(33)50-39/h5-15,18-22,30,34,38,44H,1-4,16-17,23-25,40H2,(H,41,45)(H,42,46)/t30-,34+,38+/m0/s1.

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

N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide has a molecular weight of 710.92 g/mol, XLogP of 8.63, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[3-[(2S,4S,6R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]octanediamide is sourced from PubChem (CID 6678241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).