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

C40H57N7O9 — CID 68598679

IUPACethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCC(C)(C)N(C)C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C40H57N7O9/c1-7-54-39(53)46-20-18-45(19-21-46)38(52)29(15-16-35(49)56-25-40(3,4)44(5)6)43-36(50)31-23-33(28-14-13-26(2)22-30(28)42-31)55-24-34(48)47-17-9-12-32(47)37(51)41-27-10-8-11-27/h13-14,22-23,27,29,32H,7-12,15-21,24-25H2,1-6H3,(H,41,51)(H,43,50)/t29-,32-/m0/s1
InChIKeyMXDPNMQGZMUGOR-NYDCQLBNSA-N
MW779.94 g/mol
LogP2.64
Rot. Bonds15

About 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

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 (PubChem CID 68598679) has the molecular formula C40H57N7O9 and a molecular weight of 779.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID68598679
Molecular FormulaC40H57N7O9
Molecular Weight779.94 g/mol
Exact Mass779.42
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCC(C)(C)N(C)C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C40H57N7O9/c1-7-54-39(53)46-20-18-45(19-21-46)38(52)29(15-16-35(49)56-25-40(3,4)44(5)6)43-36(50)31-23-33(28-14-13-26(2)22-30(28)42-31)55-24-34(48)47-17-9-12-32(47)37(51)41-27-10-8-11-27/h13-14,22-23,27,29,32H,7-12,15-21,24-25H2,1-6H3,(H,41,51)(H,43,50)/t29-,32-/m0/s1
InChIKeyMXDPNMQGZMUGOR-NYDCQLBNSA-N
XLogP2.64
TPSA180.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.94
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCC(C)(C)N(C)C)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of 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?
The InChIKey is MXDPNMQGZMUGOR-NYDCQLBNSA-N. The full InChI is InChI=1S/C40H57N7O9/c1-7-54-39(53)46-20-18-45(19-21-46)38(52)29(15-16-35(49)56-25-40(3,4)44(5)6)43-36(50)31-23-33(28-14-13-26(2)22-30(28)42-31)55-24-34(48)47-17-9-12-32(47)37(51)41-27-10-8-11-27/h13-14,22-23,27,29,32H,7-12,15-21,24-25H2,1-6H3,(H,41,51)(H,43,50)/t29-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 779.94 g/mol, XLogP of 2.64, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68598679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).