N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

C40H45N7O5S — CID 3278293

About N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (PubChem CID 3278293) has the molecular formula C40H45N7O5S and a molecular weight of 735.91 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• PubChem CID: 3278293
• Molecular Formula: C40H45N7O5S
• Molecular Weight: 735.91 g/mol
• Exact Mass: 735.32
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1ccc(C2OC(CSc3nnnn3-c3ccccc3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C40H45N7O5S/c41-34-12-8-9-13-35(34)43-38(50)15-7-2-1-6-14-37(49)42-25-28-16-22-31(23-17-28)39-51-33(24-36(52-39)30-20-18-29(26-48)19-21-30)27-53-40-44-45-46-47(40)32-10-4-3-5-11-32/h3-5,8-13,16-23,33,36,39,48H,1-2,6-7,14-15,24-27,41H2,(H,42,49)(H,43,50)
• InChIKey: PPCAGGQJLMRDOC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.91
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide (CID 3278293) is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1ccc(C2OC(CSc3nnnn3-c3ccccc3)CC(c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

The InChIKey is PPCAGGQJLMRDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O5S/c41-34-12-8-9-13-35(34)43-38(50)15-7-2-1-6-14-37(49)42-25-28-16-22-31(23-17-28)39-51-33(24-36(52-39)30-20-18-29(26-48)19-21-30)27-53-40-44-45-46-47(40)32-10-4-3-5-11-32/h3-5,8-13,16-23,33,36,39,48H,1-2,6-7,14-15,24-27,41H2,(H,42,49)(H,43,50).

What are the key properties of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide?

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide has a molecular weight of 735.91 g/mol, XLogP of 6.67, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]octanediamide is sourced from PubChem (CID 3278293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).