[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

C40H66N8O14 — CID 160885077

IUPAC[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
SMILESCC(CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O.CCNC(=O)OCC(COC(=O)NCC)OCCCC(C)=O
InChIInChI=1S/C26H40N6O8.C14H26N2O6/c1-16(12-21(35)29-8-6-27-19(33)4-10-31-23(37)14-17(2)25(31)39)13-22(36)30-9-7-28-20(34)5-11-32-24(38)15-18(3)26(32)40;1-4-15-13(18)21-9-12(10-22-14(19)16-5-2)20-8-6-7-11(3)17/h16-18H,4-15H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);12H,4-10H2,1-3H3,(H,15,18)(H,16,19)
InChIKeySNNKSSQZHGCZDW-UHFFFAOYSA-N
MW883.01 g/mol
LogP-0.33
Rot. Bonds27

About [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

[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 (PubChem CID 160885077) has the molecular formula C40H66N8O14 and a molecular weight of 883.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160885077
Molecular FormulaC40H66N8O14
Molecular Weight883.01 g/mol
Exact Mass882.47
IUPAC Name[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
SMILESCC(CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O.CCNC(=O)OCC(COC(=O)NCC)OCCCC(C)=O
InChIInChI=1S/C26H40N6O8.C14H26N2O6/c1-16(12-21(35)29-8-6-27-19(33)4-10-31-23(37)14-17(2)25(31)39)13-22(36)30-9-7-28-20(34)5-11-32-24(38)15-18(3)26(32)40;1-4-15-13(18)21-9-12(10-22-14(19)16-5-2)20-8-6-7-11(3)17/h16-18H,4-15H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);12H,4-10H2,1-3H3,(H,15,18)(H,16,19)
InChIKeySNNKSSQZHGCZDW-UHFFFAOYSA-N
XLogP-0.33
TPSA294.12 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.01
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate
CID 167208030
[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-oxopentoxy)propyl] N-ethylcarbamate
CID 58729864
3-acetyl-N,N'-bis[2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl]pentanediamide
CID 59446018
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
[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
[3-(ethylcarbamoyloxy)-2-[4-oxo-4-(4-oxobutylamino)butoxy]propyl] N-ethylcarbamate
CID 58341019
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
N-(4-methoxybutyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59331203
N-(5-acetamidopentyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 58519834
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(3-oxobutyl)hexanamide
CID 122596559
N-(2-hydroxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 90191256

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O)CC(=O)NCCNC(=O)CCN1C(=O)CC(C)C1=O.CCNC(=O)OCC(COC(=O)NCC)OCCCC(C)=O.
What is the InChIKey of [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?
The InChIKey is SNNKSSQZHGCZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O8.C14H26N2O6/c1-16(12-21(35)29-8-6-27-19(33)4-10-31-23(37)14-17(2)25(31)39)13-22(36)30-9-7-28-20(34)5-11-32-24(38)15-18(3)26(32)40;1-4-15-13(18)21-9-12(10-22-14(19)16-5-2)20-8-6-7-11(3)17/h16-18H,4-15H2,1-3H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36);12H,4-10H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of [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?
[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 has a molecular weight of 883.01 g/mol, XLogP of -0.33, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160885077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).