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

C37H49N7O8 — CID 68601522

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

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68601522) has the molecular formula C37H49N7O8 and a molecular weight of 719.84 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68601522
• Molecular Formula: C37H49N7O8
• Molecular Weight: 719.84 g/mol
• Exact Mass: 719.36
• IUPAC Name: ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)NC2CC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C37H49N7O8/c1-3-51-37(50)43-18-16-42(17-19-43)36(49)27(13-14-32(45)38-25-10-11-25)41-34(47)29-21-31(26-12-9-23(2)20-28(26)40-29)52-22-33(46)44-15-5-8-30(44)35(48)39-24-6-4-7-24/h9,12,20-21,24-25,27,30H,3-8,10-11,13-19,22H2,1-2H3,(H,38,45)(H,39,48)(H,41,47)
• InChIKey: CSZGDIYRCSFVPB-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 179.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.84
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(cyclopropylamino)-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-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate (CID 68601522) is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)NC2CC2)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-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is CSZGDIYRCSFVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O8/c1-3-51-37(50)43-18-16-42(17-19-43)36(49)27(13-14-32(45)38-25-10-11-25)41-34(47)29-21-31(26-12-9-23(2)20-28(26)40-29)52-22-33(46)44-15-5-8-30(44)35(48)39-24-6-4-7-24/h9,12,20-21,24-25,27,30H,3-8,10-11,13-19,22H2,1-2H3,(H,38,45)(H,39,48)(H,41,47).

What are the key properties of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 719.84 g/mol, XLogP of 2.04, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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-(cyclopropylamino)-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68601522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).