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

C38H40N4O5S2 — CID 6674659

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

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (PubChem CID 6674659) has the molecular formula C38H40N4O5S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• PubChem CID: 6674659
• Molecular Formula: C38H40N4O5S2
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.24
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H40N4O5S2/c39-30-7-1-2-8-31(30)41-36(45)12-6-5-11-35(44)40-22-25-13-19-28(20-14-25)37-46-29(21-33(47-37)27-17-15-26(23-43)16-18-27)24-48-38-42-32-9-3-4-10-34(32)49-38/h1-4,7-10,13-20,29,33,37,43H,5-6,11-12,21-24,39H2,(H,40,44)(H,41,45)/t29-,33+,37+/m1/s1
• InChIKey: SPKZUBVFEJSCNV-CVXWAMIDSA-N
• XLogP: 7.52
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	7.52
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-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide (CID 6674659) is N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is Nc1ccccc1NC(=O)CCCCC(=O)NCc1ccc([C@H]2O[C@@H](CSc3nc4ccccc4s3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is SPKZUBVFEJSCNV-CVXWAMIDSA-N. The full InChI is InChI=1S/C38H40N4O5S2/c39-30-7-1-2-8-31(30)41-36(45)12-6-5-11-35(44)40-22-25-13-19-28(20-14-25)37-46-29(21-33(47-37)27-17-15-26(23-43)16-18-27)24-48-38-42-32-9-3-4-10-34(32)49-38/h1-4,7-10,13-20,29,33,37,43H,5-6,11-12,21-24,39H2,(H,40,44)(H,41,45)/t29-,33+,37+/m1/s1.

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

N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide has a molecular weight of 696.90 g/mol, XLogP of 7.52, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[(2R,4R,6S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]hexanediamide is sourced from PubChem (CID 6674659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).