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

C34H39N5O5S — CID 3569784

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

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (PubChem CID 3569784) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• PubChem CID: 3569784
• Molecular Formula: C34H39N5O5S
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.27
• IUPAC Name: N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
• SMILES: Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C34H39N5O5S/c1-39-18-17-36-34(39)45-22-27-19-30(25-13-11-24(21-40)12-14-25)44-33(43-27)26-15-9-23(10-16-26)20-37-31(41)7-4-8-32(42)38-29-6-3-2-5-28(29)35/h2-3,5-6,9-18,27,30,33,40H,4,7-8,19-22,35H2,1H3,(H,37,41)(H,38,42)
• InChIKey: VWPDKYCUSDGRNQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide (CID 3569784) is N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide.

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

The canonical SMILES for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is Cn1ccnc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCC(=O)Nc3ccccc3N)cc2)O1.

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

The InChIKey is VWPDKYCUSDGRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-39-18-17-36-34(39)45-22-27-19-30(25-13-11-24(21-40)12-14-25)44-33(43-27)26-15-9-23(10-16-26)20-37-31(41)7-4-8-32(42)38-29-6-3-2-5-28(29)35/h2-3,5-6,9-18,27,30,33,40H,4,7-8,19-22,35H2,1H3,(H,37,41)(H,38,42).

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

N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide has a molecular weight of 629.78 g/mol, XLogP of 5.26, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 3569784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).