4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline

C33H42N6O8S2 — CID 58824755

IUPAC4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline
SMILESCOOSNc1c(OC)cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(S(C)(N)(=O)O)c(OC)c5)cn4)CC3)nc2)cc1OC
InChIInChI=1S/C33H42N6O8S2/c1-42-26-16-24(17-27(43-2)32(26)37-48-47-46-5)22-8-10-30(35-20-22)38-12-7-13-39(15-14-38)31-11-9-23(21-36-31)25-18-28(44-3)33(29(19-25)45-4)49(6,34,40)41/h8-11,16-21,37H,7,12-15H2,1-6H3,(H3,34,40,41)
InChIKeyJVVUBWHDFPKJSE-UHFFFAOYSA-N
MW714.87 g/mol
LogP5.27
Rot. Bonds13

About 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline

4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline (PubChem CID 58824755) has the molecular formula C33H42N6O8S2 and a molecular weight of 714.87 g/mol. Its IUPAC name is 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline.

Molecular Properties

Compound Name4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline
PubChem CID58824755
Molecular FormulaC33H42N6O8S2
Molecular Weight714.87 g/mol
Exact Mass714.25
IUPAC Name4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline
SMILESCOOSNc1c(OC)cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(S(C)(N)(=O)O)c(OC)c5)cn4)CC3)nc2)cc1OC
InChIInChI=1S/C33H42N6O8S2/c1-42-26-16-24(17-27(43-2)32(26)37-48-47-46-5)22-8-10-30(35-20-22)38-12-7-13-39(15-14-38)31-11-9-23(21-36-31)25-18-28(44-3)33(29(19-25)45-4)49(6,34,40)41/h8-11,16-21,37H,7,12-15H2,1-6H3,(H3,34,40,41)
InChIKeyJVVUBWHDFPKJSE-UHFFFAOYSA-N
XLogP5.27
TPSA162.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline?
The IUPAC name of 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline (CID 58824755) is 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline.
What is the SMILES notation for 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline?
The canonical SMILES for 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline is COOSNc1c(OC)cc(-c2ccc(N3CCCN(c4ccc(-c5cc(OC)c(S(C)(N)(=O)O)c(OC)c5)cn4)CC3)nc2)cc1OC.
What is the InChIKey of 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline?
The InChIKey is JVVUBWHDFPKJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O8S2/c1-42-26-16-24(17-27(43-2)32(26)37-48-47-46-5)22-8-10-30(35-20-22)38-12-7-13-39(15-14-38)31-11-9-23(21-36-31)25-18-28(44-3)33(29(19-25)45-4)49(6,34,40)41/h8-11,16-21,37H,7,12-15H2,1-6H3,(H3,34,40,41).
What are the key properties of 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline?
4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline has a molecular weight of 714.87 g/mol, XLogP of 5.27, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[5-[4-(amino-hydroxy-methyl-oxo-λ6-sulfanyl)-3,5-dimethoxyphenyl]-2-pyridinyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2,6-dimethoxy-N-methylperoxysulfanylaniline is sourced from PubChem (CID 58824755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).