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

C36H49N7O8 — CID 68602014

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

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68602014) has the molecular formula C36H49N7O8 and a molecular weight of 707.83 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-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-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68602014
• Molecular Formula: C36H49N7O8
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.36
• IUPAC Name: ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NC2CCC2)c2ccc(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1
• InChI: InChI=1S/C36H49N7O8/c1-4-37-31(44)14-13-26(35(48)41-16-18-42(19-17-41)36(49)50-5-2)40-33(46)28-21-30(25-12-11-23(3)20-27(25)39-28)51-22-32(45)43-15-7-10-29(43)34(47)38-24-8-6-9-24/h11-12,20-21,24,26,29H,4-10,13-19,22H2,1-3H3,(H,37,44)(H,38,47)(H,40,46)
• InChIKey: VYLQLPSFMXZYBE-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 179.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	1.90
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-(ethylamino)-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-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate (CID 68602014) is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-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-(ethylamino)-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-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate is CCNC(=O)CCC(NC(=O)c1cc(OCC(=O)N2CCCC2C(=O)NC2CCC2)c2ccc(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1.

What is the InChIKey of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is VYLQLPSFMXZYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N7O8/c1-4-37-31(44)14-13-26(35(48)41-16-18-42(19-17-41)36(49)50-5-2)40-33(46)28-21-30(25-12-11-23(3)20-27(25)39-28)51-22-32(45)43-15-7-10-29(43)34(47)38-24-8-6-9-24/h11-12,20-21,24,26,29H,4-10,13-19,22H2,1-3H3,(H,37,44)(H,38,47)(H,40,46).

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

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 707.83 g/mol, XLogP of 1.90, 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-(ethylamino)-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68602014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).