[2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate

C32H39N3O5S2 — CID 58680146

IUPAC[2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate
SMILESCc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1OC(=O)N(C)CCSSC(C)(C)CC(=O)NCN1C(=O)C=CC1=O
InChIInChI=1S/C32H39N3O5S2/c1-21-8-9-25(10-11-26-16-22(2)24(4)23(3)17-26)18-27(21)40-31(39)34(7)14-15-41-42-32(5,6)19-28(36)33-20-35-29(37)12-13-30(35)38/h8-13,16-18H,14-15,19-20H2,1-7H3,(H,33,36)/b11-10-
InChIKeyCVIBPBPSQVEXKG-KHPPLWFESA-N
MW609.81 g/mol
LogP6.07
Rot. Bonds12

About [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate

[2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate (PubChem CID 58680146) has the molecular formula C32H39N3O5S2 and a molecular weight of 609.81 g/mol. Its IUPAC name is [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate
PubChem CID58680146
Molecular FormulaC32H39N3O5S2
Molecular Weight609.81 g/mol
Exact Mass609.23
IUPAC Name[2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate
SMILESCc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1OC(=O)N(C)CCSSC(C)(C)CC(=O)NCN1C(=O)C=CC1=O
InChIInChI=1S/C32H39N3O5S2/c1-21-8-9-25(10-11-26-16-22(2)24(4)23(3)17-26)18-27(21)40-31(39)34(7)14-15-41-42-32(5,6)19-28(36)33-20-35-29(37)12-13-30(35)38/h8-13,16-18H,14-15,19-20H2,1-7H3,(H,33,36)/b11-10-
InChIKeyCVIBPBPSQVEXKG-KHPPLWFESA-N
XLogP6.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[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
(3,12-dimethyl-13-oxo-[1,3]benzodioxolo[5,6-c]phenanthridin-2-yl) N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethyl]-N-methylcarbamate
CID 91579062
tert-butyl N-[2-[(3,4-dimethylphenoxy)carbonyl-methylamino]ethyl]-N-methylcarbamate
CID 170355765
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 77450683
3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid
CID 116819746
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
tert-butyl N-[2-[2-methoxy-6-methyl-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 58170805
N-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]-4-[4-[2-(3-methoxy-4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
CID 123518104
3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
5-[(Z)-2-(3-methoxy-4,5-dimethylphenyl)ethenyl]-2-methylphenol
CID 59149568

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate?
The IUPAC name of [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate (CID 58680146) is [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate?
The canonical SMILES for [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate is Cc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1OC(=O)N(C)CCSSC(C)(C)CC(=O)NCN1C(=O)C=CC1=O.
What is the InChIKey of [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate?
The InChIKey is CVIBPBPSQVEXKG-KHPPLWFESA-N. The full InChI is InChI=1S/C32H39N3O5S2/c1-21-8-9-25(10-11-26-16-22(2)24(4)23(3)17-26)18-27(21)40-31(39)34(7)14-15-41-42-32(5,6)19-28(36)33-20-35-29(37)12-13-30(35)38/h8-13,16-18H,14-15,19-20H2,1-7H3,(H,33,36)/b11-10-.
What are the key properties of [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate?
[2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate has a molecular weight of 609.81 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-[(Z)-2-(3,4,5-trimethylphenyl)ethenyl]phenyl] N-[2-[[4-[(2,5-dioxopyrrol-1-yl)methylamino]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 58680146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).