ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate

C20H30N4O8 — CID 11626634

IUPACethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)N1C(=O)NCCCCNC(=O)N1C(=O)CCC1C(=O)OCC
InChIInChI=1S/C20H30N4O8/c1-3-31-17(27)13-7-9-15(25)23(13)19(29)21-11-5-6-12-22-20(30)24-14(8-10-16(24)26)18(28)32-4-2/h13-14H,3-12H2,1-2H3,(H,21,29)(H,22,30)
InChIKeyJAZBLCNMNHKOMR-UHFFFAOYSA-N
MW454.48 g/mol
LogP0.29
Rot. Bonds9

About ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate

ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 11626634) has the molecular formula C20H30N4O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID11626634
Molecular FormulaC20H30N4O8
Molecular Weight454.48 g/mol
Exact Mass454.21
IUPAC Nameethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(=O)N1C(=O)NCCCCNC(=O)N1C(=O)CCC1C(=O)OCC
InChIInChI=1S/C20H30N4O8/c1-3-31-17(27)13-7-9-15(25)23(13)19(29)21-11-5-6-12-22-20(30)24-14(8-10-16(24)26)18(28)32-4-2/h13-14H,3-12H2,1-2H3,(H,21,29)(H,22,30)
InChIKeyJAZBLCNMNHKOMR-UHFFFAOYSA-N
XLogP0.29
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-carbamothioyl-5-oxopyrrolidine-2-carboxylate
CID 45118614
2-ethoxycarbonyl-6-oxopiperidine-1-carboxylic acid
CID 71186618
ethyl 1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-oxopyrrolidine-2-carboxylate
CID 175821432
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054
ethyl 1-(3-bromoprop-2-ynyl)-5-oxopyrrolidine-2-carboxylate
CID 156787122
2-oxo-N-[6-[(2-oxo-5-prop-2-enoxypyrrolidine-1-carbonyl)amino]hexyl]-5-prop-2-enoxypyrrolidine-1-carboxamide
CID 101458839
ethyl 1-(pentylcarbamoyl)piperidine-4-carboxylate
CID 3860423
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
CID 71328527
(2S)-2-(3,3-dimethylbutoxycarbonyl)-5-oxopyrrolidine-1-carboxylic acid
CID 174589423
(2S)-1-butoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 22868485
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 6-[[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]amino]hexanoate
CID 5182979

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate (CID 11626634) is ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1CCC(=O)N1C(=O)NCCCCNC(=O)N1C(=O)CCC1C(=O)OCC.
What is the InChIKey of ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JAZBLCNMNHKOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O8/c1-3-31-17(27)13-7-9-15(25)23(13)19(29)21-11-5-6-12-22-20(30)24-14(8-10-16(24)26)18(28)32-4-2/h13-14H,3-12H2,1-2H3,(H,21,29)(H,22,30).
What are the key properties of ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate?
ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-ethoxycarbonyl-5-oxopyrrolidine-1-carbonyl)amino]butylcarbamoyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11626634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).