N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

C45H47N7O6S — CID 6678934

About N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 6678934) has the molecular formula C45H47N7O6S and a molecular weight of 813.98 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 6678934
• Molecular Formula: C45H47N7O6S
• Molecular Weight: 813.98 g/mol
• Exact Mass: 813.33
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C45H47N7O6S/c46-39-10-6-7-11-40(39)48-43(56)13-3-1-2-12-42(55)47-27-34-8-4-5-9-38(34)31-18-20-33(21-19-31)44-57-37(26-41(58-44)32-16-14-30(28-53)15-17-32)29-59-45-49-50-51-52(45)35-22-24-36(54)25-23-35/h4-11,14-25,37,41,44,53-54H,1-3,12-13,26-29,46H2,(H,47,55)(H,48,56)/t37-,41+,44+/m0/s1
• InChIKey: HTFJXFQNCJFSHW-UAMXQTNESA-N
• XLogP: 7.65
• TPSA: 186.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.98
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 6678934) is N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The InChIKey is HTFJXFQNCJFSHW-UAMXQTNESA-N. The full InChI is InChI=1S/C45H47N7O6S/c46-39-10-6-7-11-40(39)48-43(56)13-3-1-2-12-42(55)47-27-34-8-4-5-9-38(34)31-18-20-33(21-19-31)44-57-37(26-41(58-44)32-16-14-30(28-53)15-17-32)29-59-45-49-50-51-52(45)35-22-24-36(54)25-23-35/h4-11,14-25,37,41,44,53-54H,1-3,12-13,26-29,46H2,(H,47,55)(H,48,56)/t37-,41+,44+/m0/s1.

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

N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 813.98 g/mol, XLogP of 7.65, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6678934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).