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

C38H53N7O10 — CID 68597266

About 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

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 (PubChem CID 68597266) has the molecular formula C38H53N7O10 and a molecular weight of 767.88 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-(2-hydroxyethylamino)ethoxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68597266
• Molecular Formula: C38H53N7O10
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.39
• IUPAC Name: 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
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCCNCCO)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C38H53N7O10/c1-3-53-38(52)44-18-16-43(17-19-44)37(51)28(11-12-34(48)54-21-14-39-13-20-46)42-35(49)30-23-32(27-10-9-25(2)22-29(27)41-30)55-24-33(47)45-15-5-8-31(45)36(50)40-26-6-4-7-26/h9-10,22-23,26,28,31,39,46H,3-8,11-21,24H2,1-2H3,(H,40,50)(H,42,49)/t28-,31-/m0/s1
• InChIKey: XLUDMXDZNWOGSR-IZEXYCQBSA-N
• XLogP: 0.89
• TPSA: 209.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(2-hydroxyethylamino)ethoxy]-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-(2-hydroxyethylamino)ethoxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68597266) is 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.

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-(2-hydroxyethylamino)ethoxy]-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-(2-hydroxyethylamino)ethoxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCCNCCO)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-(2-hydroxyethylamino)ethoxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is XLUDMXDZNWOGSR-IZEXYCQBSA-N. The full InChI is InChI=1S/C38H53N7O10/c1-3-53-38(52)44-18-16-43(17-19-44)37(51)28(11-12-34(48)54-21-14-39-13-20-46)42-35(49)30-23-32(27-10-9-25(2)22-29(27)41-30)55-24-33(47)45-15-5-8-31(45)36(50)40-26-6-4-7-26/h9-10,22-23,26,28,31,39,46H,3-8,11-21,24H2,1-2H3,(H,40,50)(H,42,49)/t28-,31-/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-(2-hydroxyethylamino)ethoxy]-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-(2-hydroxyethylamino)ethoxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 767.88 g/mol, XLogP of 0.89, 17 rotatable bonds, 4 hydrogen bond donors, and 12 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-(2-hydroxyethylamino)ethoxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68597266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).