[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate

C35H45N3O9S2 — CID 58583020

About [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate (PubChem CID 58583020) has the molecular formula C35H45N3O9S2 and a molecular weight of 715.89 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate
• PubChem CID: 58583020
• Molecular Formula: C35H45N3O9S2
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.26
• IUPAC Name: [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate
• SMILES: CCCCN(CCSSC(C)(C)CC(=O)NCN1C(=O)C=CC1=O)C(=O)Oc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
• InChI: InChI=1S/C35H45N3O9S2/c1-8-9-16-37(17-18-48-49-35(2,3)22-30(39)36-23-38-31(40)14-15-32(38)41)34(42)47-27-19-24(12-13-26(27)43-4)10-11-25-20-28(44-5)33(46-7)29(21-25)45-6/h10-15,19-21H,8-9,16-18,22-23H2,1-7H3,(H,36,39)/b11-10-
• InChIKey: HZJSQRSRNJNHEU-KHPPLWFESA-N
• XLogP: 6.04
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate?

The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate (CID 58583020) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate.

What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate?

The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate is CCCCN(CCSSC(C)(C)CC(=O)NCN1C(=O)C=CC1=O)C(=O)Oc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC.

What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate?

The InChIKey is HZJSQRSRNJNHEU-KHPPLWFESA-N. The full InChI is InChI=1S/C35H45N3O9S2/c1-8-9-16-37(17-18-48-49-35(2,3)22-30(39)36-23-38-31(40)14-15-32(38)41)34(42)47-27-19-24(12-13-26(27)43-4)10-11-25-20-28(44-5)33(46-7)29(21-25)45-6/h10-15,19-21H,8-9,16-18,22-23H2,1-7H3,(H,36,39)/b11-10-.

What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate?

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate has a molecular weight of 715.89 g/mol, XLogP of 6.04, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] N-butyl-N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]carbamate is sourced from PubChem (CID 58583020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).