butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate

C35H48N6O8 — CID 68597020

About butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate (PubChem CID 68597020) has the molecular formula C35H48N6O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate
• PubChem CID: 68597020
• Molecular Formula: C35H48N6O8
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.35
• IUPAC Name: butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](COC)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C35H48N6O8/c1-4-5-18-48-35(46)40-16-14-39(15-17-40)34(45)28(21-47-3)38-32(43)27-20-30(25-12-11-23(2)19-26(25)37-27)49-22-31(42)41-13-7-10-29(41)33(44)36-24-8-6-9-24/h11-12,19-20,24,28-29H,4-10,13-18,21-22H2,1-3H3,(H,36,44)(H,38,43)/t28-,29-/m0/s1
• InChIKey: XWPHCBFDHPNDHY-VMPREFPWSA-N
• XLogP: 2.41
• TPSA: 159.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate (CID 68597020) is butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](COC)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate?

The InChIKey is XWPHCBFDHPNDHY-VMPREFPWSA-N. The full InChI is InChI=1S/C35H48N6O8/c1-4-5-18-48-35(46)40-16-14-39(15-17-40)34(45)28(21-47-3)38-32(43)27-20-30(25-12-11-23(2)19-26(25)37-27)49-22-31(42)41-13-7-10-29(41)33(44)36-24-8-6-9-24/h11-12,19-20,24,28-29H,4-10,13-18,21-22H2,1-3H3,(H,36,44)(H,38,43)/t28-,29-/m0/s1.

What are the key properties of butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate has a molecular weight of 680.80 g/mol, XLogP of 2.41, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methoxypropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68597020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).