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

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

butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate (PubChem CID 68600456) has the molecular formula C37H52N6O7 and a molecular weight of 692.86 g/mol. Its IUPAC name is butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name	butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate
PubChem CID	68600456
Molecular Formula	C37H52N6O7
Molecular Weight	692.86 g/mol
Exact Mass	692.39
IUPAC Name	butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate
SMILES	CCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)[C@H](C)CC)CC1
InChI	InChI=1S/C37H52N6O7/c1-5-7-20-49-37(48)42-18-16-41(17-19-42)36(47)33(25(4)6-2)40-34(45)29-22-31(27-14-13-24(3)21-28(27)39-29)50-23-32(44)43-15-9-12-30(43)35(46)38-26-10-8-11-26/h13-14,21-22,25-26,30,33H,5-12,15-20,23H2,1-4H3,(H,38,46)(H,40,45)/t25-,30+,33+/m1/s1
InChIKey	WPFDXUHQIDAOHW-LUGQRUKGSA-N
XLogP	3.81
TPSA	150.48 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate (CID 68600456) is butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate.

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

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

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

The InChIKey is WPFDXUHQIDAOHW-LUGQRUKGSA-N. The full InChI is InChI=1S/C37H52N6O7/c1-5-7-20-49-37(48)42-18-16-41(17-19-42)36(47)33(25(4)6-2)40-34(45)29-22-31(27-14-13-24(3)21-28(27)39-29)50-23-32(44)43-15-9-12-30(43)35(46)38-26-10-8-11-26/h13-14,21-22,25-26,30,33H,5-12,15-20,23H2,1-4H3,(H,38,46)(H,40,45)/t25-,30+,33+/m1/s1.

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

butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate has a molecular weight of 692.86 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S,3R)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-methylpentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68600456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).