ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate

C40H54N6O10 — CID 68599933

IUPACethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC2(CC)COC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C40H54N6O10/c1-4-40(23-53-24-40)25-56-35(48)14-13-29(38(51)44-16-18-45(19-17-44)39(52)54-5-2)43-36(49)31-21-33(28-12-11-26(3)20-30(28)42-31)55-22-34(47)46-15-7-10-32(46)37(50)41-27-8-6-9-27/h11-12,20-21,27,29,32H,4-10,13-19,22-25H2,1-3H3,(H,41,50)(H,43,49)
InChIKeyFAYBHYDOTDMVCG-UHFFFAOYSA-N
MW778.90 g/mol
LogP2.73
Rot. Bonds15

About ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68599933) has the molecular formula C40H54N6O10 and a molecular weight of 778.90 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID68599933
Molecular FormulaC40H54N6O10
Molecular Weight778.90 g/mol
Exact Mass778.39
IUPAC Nameethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC2(CC)COC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C40H54N6O10/c1-4-40(23-53-24-40)25-56-35(48)14-13-29(38(51)44-16-18-45(19-17-44)39(52)54-5-2)43-36(49)31-21-33(28-12-11-26(3)20-30(28)42-31)55-22-34(47)46-15-7-10-32(46)37(50)41-27-8-6-9-27/h11-12,20-21,27,29,32H,4-10,13-19,22-25H2,1-3H3,(H,41,50)(H,43,49)
InChIKeyFAYBHYDOTDMVCG-UHFFFAOYSA-N
XLogP2.73
TPSA186.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68600895
ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 68598256
butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 68602052
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate
CID 68601522
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate
CID 68602014
4-[[4-[2-[2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68601640
4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68597886
ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68598679
ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(2-hydroxyethylamino)ethoxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68597266
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate
CID 68602735
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68599065
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 68598584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68599933) is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC2(CC)COC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is FAYBHYDOTDMVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N6O10/c1-4-40(23-53-24-40)25-56-35(48)14-13-29(38(51)44-16-18-45(19-17-44)39(52)54-5-2)43-36(49)31-21-33(28-12-11-26(3)20-30(28)42-31)55-22-34(47)46-15-7-10-32(46)37(50)41-27-8-6-9-27/h11-12,20-21,27,29,32H,4-10,13-19,22-25H2,1-3H3,(H,41,50)(H,43,49).
What are the key properties of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 778.90 g/mol, XLogP of 2.73, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).