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

C38H41N7O5S — CID 4300614

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

N'-(2-aminophenyl)-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide (PubChem CID 4300614) has the molecular formula C38H41N7O5S and a molecular weight of 707.86 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]heptanediamide.

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]heptanediamide
• PubChem CID: 4300614
• Molecular Formula: C38H41N7O5S
• Molecular Weight: 707.86 g/mol
• Exact Mass: 707.29
• IUPAC Name: N'-(2-aminophenyl)-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccc(C2OC(CSc3nnnn3-c3ccccc3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H41N7O5S/c39-32-11-7-8-12-33(32)41-36(48)14-6-2-5-13-35(47)40-29-21-19-28(20-22-29)37-49-31(23-34(50-37)27-17-15-26(24-46)16-18-27)25-51-38-42-43-44-45(38)30-9-3-1-4-10-30/h1,3-4,7-12,15-22,31,34,37,46H,2,5-6,13-14,23-25,39H2,(H,40,47)(H,41,48)
• InChIKey: BHVJFQJCCVJVGM-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.86
LogP ≤ 5	6.60
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]heptanediamide?

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]heptanediamide (CID 4300614) is N'-(2-aminophenyl)-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide.

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]heptanediamide?

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]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccc(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]heptanediamide?

The InChIKey is BHVJFQJCCVJVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O5S/c39-32-11-7-8-12-33(32)41-36(48)14-6-2-5-13-35(47)40-29-21-19-28(20-22-29)37-49-31(23-34(50-37)27-17-15-26(24-46)16-18-27)25-51-38-42-43-44-45(38)30-9-3-1-4-10-30/h1,3-4,7-12,15-22,31,34,37,46H,2,5-6,13-14,23-25,39H2,(H,40,47)(H,41,48).

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]heptanediamide?

N'-(2-aminophenyl)-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]heptanediamide has a molecular weight of 707.86 g/mol, XLogP of 6.60, 15 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]heptanediamide is sourced from PubChem (CID 4300614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).