butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

C37H51N5O9 — CID 68600252

About butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68600252) has the molecular formula C37H51N5O9 and a molecular weight of 709.84 g/mol. Its IUPAC name is butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68600252
• Molecular Formula: C37H51N5O9
• Molecular Weight: 709.84 g/mol
• Exact Mass: 709.37
• IUPAC Name: butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCC2CCCC2)NC(=O)c2cc(OCC(=O)N3CC[C@@H](O)C3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C37H51N5O9/c1-3-4-19-49-37(48)41-17-15-40(16-18-41)36(47)29(11-12-34(45)51-23-26-7-5-6-8-26)39-35(46)31-21-32(28-10-9-25(2)20-30(28)38-31)50-24-33(44)42-14-13-27(43)22-42/h9-10,20-21,26-27,29,43H,3-8,11-19,22-24H2,1-2H3,(H,39,46)/t27-,29+/m1/s1
• InChIKey: VHNNUSCAGUEGKN-PXJZQJOASA-N
• XLogP: 3.21
• TPSA: 167.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.84
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68600252) is butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OCC2CCCC2)NC(=O)c2cc(OCC(=O)N3CC[C@@H](O)C3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is VHNNUSCAGUEGKN-PXJZQJOASA-N. The full InChI is InChI=1S/C37H51N5O9/c1-3-4-19-49-37(48)41-17-15-40(16-18-41)36(47)29(11-12-34(45)51-23-26-7-5-6-8-26)39-35(46)31-21-32(28-10-9-25(2)20-30(28)38-31)50-24-33(44)42-14-13-27(43)22-42/h9-10,20-21,26-27,29,43H,3-8,11-19,22-24H2,1-2H3,(H,39,46)/t27-,29+/m1/s1.

What are the key properties of butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 709.84 g/mol, XLogP of 3.21, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-5-(cyclopentylmethoxy)-2-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68600252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).