ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate

C38H60N8O14S2 — CID 157425666

IUPACethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate
SMILESC=C.C=C.CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)C(CC(=O)NCCNC(=O)N1C(=O)CC(SC)C1=O)CC(=O)NCCNC(=O)N1C(=O)CC(SC)C1=O
InChIInChI=1S/C34H52N8O14S2.2C2H4/c1-5-35-33(52)55-18-21(19-56-34(53)36-6-2)54-13-7-8-22(43)20(14-25(44)37-9-11-39-31(50)41-27(46)16-23(57-3)29(41)48)15-26(45)38-10-12-40-32(51)42-28(47)17-24(58-4)30(42)49;2*1-2/h20-21,23-24H,5-19H2,1-4H3,(H,35,52)(H,36,53)(H,37,44)(H,38,45)(H,39,50)(H,40,51);2*1-2H2
InChIKeyBPXTXTDSHOZPLT-UHFFFAOYSA-N
MW917.07 g/mol
LogP0.85
Rot. Bonds24

About ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate

ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate (PubChem CID 157425666) has the molecular formula C38H60N8O14S2 and a molecular weight of 917.07 g/mol. Its IUPAC name is ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate.

Molecular Properties

Compound Nameethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate
PubChem CID157425666
Molecular FormulaC38H60N8O14S2
Molecular Weight917.07 g/mol
Exact Mass916.37
IUPAC Nameethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate
SMILESC=C.C=C.CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)C(CC(=O)NCCNC(=O)N1C(=O)CC(SC)C1=O)CC(=O)NCCNC(=O)N1C(=O)CC(SC)C1=O
InChIInChI=1S/C34H52N8O14S2.2C2H4/c1-5-35-33(52)55-18-21(19-56-34(53)36-6-2)54-13-7-8-22(43)20(14-25(44)37-9-11-39-31(50)41-27(46)16-23(57-3)29(41)48)15-26(45)38-10-12-40-32(51)42-28(47)17-24(58-4)30(42)49;2*1-2/h20-21,23-24H,5-19H2,1-4H3,(H,35,52)(H,36,53)(H,37,44)(H,38,45)(H,39,50)(H,40,51);2*1-2H2
InChIKeyBPXTXTDSHOZPLT-UHFFFAOYSA-N
XLogP0.85
TPSA294.12 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.07
LogP ≤ 50.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(ethylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-ethylcarbamate;3-methyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide
CID 160885077
[2-[4-[2-[3-(2,5-dioxo-3-phosphanyliminoboranylsulfanylpyrrolidin-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate
CID 58331213
[3-(ethylcarbamoyloxy)-2-[4-oxo-4-(4-oxobutylamino)butoxy]propyl] N-ethylcarbamate
CID 58341019
[3-(ethylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-ethylcarbamate
CID 58729864
[3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate;bis([2-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate)
CID 160580990
[2-(5-aminooxy-4-oxopentoxy)-3-(ethylcarbamoyloxy)propyl] N-ethylcarbamate;carbanide;vanadium
CID 163544048
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 118014282
[3-[6-[2-[[6-(2,5-dioxopyrrol-1-yl)-4-oxohexyl]amino]-2-oxoethyl]-8-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4,8-dioxooctoxy]-5-(ethylcarbamoyloxy)pentyl] N-ethylcarbamate
CID 158412317
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
[2-[4-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-4-oxobutoxy]-3-(methylcarbamoyloxy)propyl] N-methylcarbamate
CID 59992628
3-[2-[2-(ethylamino)ethoxy]ethoxy]-N-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]propanamide
CID 90126300

Frequently Asked Questions

What is the IUPAC name of ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate?
The IUPAC name of ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate (CID 157425666) is ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate.
What is the SMILES notation for ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate?
The canonical SMILES for ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate is C=C.C=C.CCNC(=O)OCC(COC(=O)NCC)OCCCC(=O)C(CC(=O)NCCNC(=O)N1C(=O)CC(SC)C1=O)CC(=O)NCCNC(=O)N1C(=O)CC(SC)C1=O.
What is the InChIKey of ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate?
The InChIKey is BPXTXTDSHOZPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N8O14S2.2C2H4/c1-5-35-33(52)55-18-21(19-56-34(53)36-6-2)54-13-7-8-22(43)20(14-25(44)37-9-11-39-31(50)41-27(46)16-23(57-3)29(41)48)15-26(45)38-10-12-40-32(51)42-28(47)17-24(58-4)30(42)49;2*1-2/h20-21,23-24H,5-19H2,1-4H3,(H,35,52)(H,36,53)(H,37,44)(H,38,45)(H,39,50)(H,40,51);2*1-2H2.
What are the key properties of ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate?
ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate has a molecular weight of 917.07 g/mol, XLogP of 0.85, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;[3-(ethylcarbamoyloxy)-2-[7-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-5-[2-[2-[(3-methylsulfanyl-2,5-dioxopyrrolidine-1-carbonyl)amino]ethylamino]-2-oxoethyl]-4,7-dioxoheptoxy]propyl] N-ethylcarbamate is sourced from PubChem (CID 157425666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).