N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide

C40H44N6O5S — CID 6672670

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (PubChem CID 6672670) has the molecular formula C40H44N6O5S and a molecular weight of 720.90 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• PubChem CID: 6672670
• Molecular Formula: C40H44N6O5S
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.31
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide
• SMILES: Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C40H44N6O5S/c41-34-10-6-7-11-35(34)45-38(49)13-3-1-2-12-37(48)42-23-31-8-4-5-9-33(31)28-18-20-30(21-19-28)39-50-32(25-52-40-43-26-44-46-40)22-36(51-39)29-16-14-27(24-47)15-17-29/h4-11,14-21,26,32,36,39,47H,1-3,12-13,22-25,41H2,(H,42,48)(H,45,49)(H,43,44,46)/t32-,36+,39+/m1/s1
• InChIKey: SPXVZRWWVHUGHS-BZKIRENISA-N
• XLogP: 7.09
• TPSA: 164.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	5
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-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide (CID 6672670) is N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is Nc1ccccc1NC(=O)CCCCCC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide?

The InChIKey is SPXVZRWWVHUGHS-BZKIRENISA-N. The full InChI is InChI=1S/C40H44N6O5S/c41-34-10-6-7-11-35(34)45-38(49)13-3-1-2-12-37(48)42-23-31-8-4-5-9-33(31)28-18-20-30(21-19-28)39-50-32(25-52-40-43-26-44-46-40)22-36(51-39)29-16-14-27(24-47)15-17-29/h4-11,14-21,26,32,36,39,47H,1-3,12-13,22-25,41H2,(H,42,48)(H,45,49)(H,43,44,46)/t32-,36+,39+/m1/s1.

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

N'-(2-aminophenyl)-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide has a molecular weight of 720.90 g/mol, XLogP of 7.09, 16 rotatable bonds, 5 hydrogen bond donors, and 9 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-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]heptanediamide is sourced from PubChem (CID 6672670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).