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

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

butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-ethoxypropanoyl]piperazine-1-carboxylate (PubChem CID 68600603) has the molecular formula C36H50N6O8 and a molecular weight of 694.83 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-ethoxypropanoyl]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-ethoxypropanoyl]piperazine-1-carboxylate
PubChem CID	68600603
Molecular Formula	C36H50N6O8
Molecular Weight	694.83 g/mol
Exact Mass	694.37
IUPAC Name	butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-ethoxypropanoyl]piperazine-1-carboxylate
SMILES	CCCCOC(=O)N1CCN(C(=O)[C@H](COCC)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
InChI	InChI=1S/C36H50N6O8/c1-4-6-19-49-36(47)41-17-15-40(16-18-41)35(46)29(22-48-5-2)39-33(44)28-21-31(26-13-12-24(3)20-27(26)38-28)50-23-32(43)42-14-8-11-30(42)34(45)37-25-9-7-10-25/h12-13,20-21,25,29-30H,4-11,14-19,22-23H2,1-3H3,(H,37,45)(H,39,44)/t29-,30-/m0/s1
InChIKey	AJZCRSIXTBZEPZ-KYJUHHDHSA-N
XLogP	2.80
TPSA	159.71 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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-ethoxypropanoyl]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-ethoxypropanoyl]piperazine-1-carboxylate (CID 68600603) is butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-ethoxypropanoyl]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-ethoxypropanoyl]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-ethoxypropanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](COCC)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-ethoxypropanoyl]piperazine-1-carboxylate?

The InChIKey is AJZCRSIXTBZEPZ-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H50N6O8/c1-4-6-19-49-36(47)41-17-15-40(16-18-41)35(46)29(22-48-5-2)39-33(44)28-21-31(26-13-12-24(3)20-27(26)38-28)50-23-32(43)42-14-8-11-30(42)34(45)37-25-9-7-10-25/h12-13,20-21,25,29-30H,4-11,14-19,22-23H2,1-3H3,(H,37,45)(H,39,44)/t29-,30-/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-ethoxypropanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-ethoxypropanoyl]piperazine-1-carboxylate has a molecular weight of 694.83 g/mol, XLogP of 2.80, 14 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-ethoxypropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68600603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).