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

C46H49N7O5S — CID 6674977

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 6674977) has the molecular formula C46H49N7O5S and a molecular weight of 812.01 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 6674977
• Molecular Formula: C46H49N7O5S
• Molecular Weight: 812.01 g/mol
• Exact Mass: 811.35
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C46H49N7O5S/c47-40-16-10-11-17-41(40)49-44(56)19-7-2-1-6-18-43(55)48-29-36-12-8-9-15-39(36)33-24-26-35(27-25-33)45-57-38(28-42(58-45)34-22-20-32(30-54)21-23-34)31-59-46-50-51-52-53(46)37-13-4-3-5-14-37/h3-5,8-17,20-27,38,42,45,54H,1-2,6-7,18-19,28-31,47H2,(H,48,55)(H,49,56)/t38-,42+,45+/m1/s1
• InChIKey: VJJFBYXOKCNVPF-RNXNIYJNSA-N
• XLogP: 8.34
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.01
LogP ≤ 5	8.34
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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 6674977) is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is Nc1ccccc1NC(=O)CCCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3nnnn3-c3ccccc3)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is VJJFBYXOKCNVPF-RNXNIYJNSA-N. The full InChI is InChI=1S/C46H49N7O5S/c47-40-16-10-11-17-41(40)49-44(56)19-7-2-1-6-18-43(55)48-29-36-12-8-9-15-39(36)33-24-26-35(27-25-33)45-57-38(28-42(58-45)34-22-20-32(30-54)21-23-34)31-59-46-50-51-52-53(46)37-13-4-3-5-14-37/h3-5,8-17,20-27,38,42,45,54H,1-2,6-7,18-19,28-31,47H2,(H,48,55)(H,49,56)/t38-,42+,45+/m1/s1.

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 812.01 g/mol, XLogP of 8.34, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 6674977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).