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

C41H59N7O9 — CID 68599065

IUPACethyl 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
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC(C)(C)CN(C)C)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C41H59N7O9/c1-7-55-40(54)47-20-18-46(19-21-47)39(53)30(15-16-36(50)57-26-41(3,4)25-45(5)6)44-37(51)32-23-34(29-14-13-27(2)22-31(29)43-32)56-24-35(49)48-17-9-12-33(48)38(52)42-28-10-8-11-28/h13-14,22-23,28,30,33H,7-12,15-21,24-26H2,1-6H3,(H,42,52)(H,44,51)
InChIKeyZJHSZIYOASZOHL-UHFFFAOYSA-N
MW793.96 g/mol
LogP2.89
Rot. Bonds16

About 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

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 (PubChem CID 68599065) has the molecular formula C41H59N7O9 and a molecular weight of 793.96 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-(dimethylamino)-2,2-dimethylpropoxy]-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-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID68599065
Molecular FormulaC41H59N7O9
Molecular Weight793.96 g/mol
Exact Mass793.44
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC(C)(C)CN(C)C)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C41H59N7O9/c1-7-55-40(54)47-20-18-46(19-21-47)39(53)30(15-16-36(50)57-26-41(3,4)25-45(5)6)44-37(51)32-23-34(29-14-13-27(2)22-31(29)43-32)56-24-35(49)48-17-9-12-33(48)38(52)42-28-10-8-11-28/h13-14,22-23,28,30,33H,7-12,15-21,24-26H2,1-6H3,(H,42,52)(H,44,51)
InChIKeyZJHSZIYOASZOHL-UHFFFAOYSA-N
XLogP2.89
TPSA180.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.96
LogP ≤ 52.89
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-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 68598256
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-carboxylic acid
CID 154459666
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-(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-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 68599933
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]-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-(dimethylamino)-2,2-dimethylpropoxy]-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-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68599065) is 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.
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-(dimethylamino)-2,2-dimethylpropoxy]-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-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC(C)(C)CN(C)C)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-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is ZJHSZIYOASZOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N7O9/c1-7-55-40(54)47-20-18-46(19-21-47)39(53)30(15-16-36(50)57-26-41(3,4)25-45(5)6)44-37(51)32-23-34(29-14-13-27(2)22-31(29)43-32)56-24-35(49)48-17-9-12-33(48)38(52)42-28-10-8-11-28/h13-14,22-23,28,30,33H,7-12,15-21,24-26H2,1-6H3,(H,42,52)(H,44,51).
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-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate?
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 has a molecular weight of 793.96 g/mol, XLogP of 2.89, 16 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-(dimethylamino)-2,2-dimethylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).