4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid

C38H53N7O9 — CID 154459666

About 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid

4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid (PubChem CID 154459666) has the molecular formula C38H53N7O9 and a molecular weight of 751.88 g/mol. Its IUPAC name is 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid
• PubChem CID: 154459666
• Molecular Formula: C38H53N7O9
• Molecular Weight: 751.88 g/mol
• Exact Mass: 751.39
• IUPAC Name: 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid
• SMILES: Cc1ccc2c(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)cc(C(=O)N[C@@H](CCC(=O)OCC(C)(C)N(C)C)C(=O)N3CCN(C(=O)O)CC3)nc2c1
• InChI: InChI=1S/C38H53N7O9/c1-24-11-12-26-28(20-24)40-29(21-31(26)53-22-32(46)45-15-7-10-30(45)35(49)39-25-8-6-9-25)34(48)41-27(13-14-33(47)54-23-38(2,3)42(4)5)36(50)43-16-18-44(19-17-43)37(51)52/h11-12,20-21,25,27,30H,6-10,13-19,22-23H2,1-5H3,(H,39,49)(H,41,48)(H,51,52)/t27-,30-/m0/s1
• InChIKey: JLZOXYQEKWRJCK-FIBWVYCGSA-N
• XLogP: 2.17
• TPSA: 191.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.88
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid (CID 154459666) is 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid is Cc1ccc2c(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)cc(C(=O)N[C@@H](CCC(=O)OCC(C)(C)N(C)C)C(=O)N3CCN(C(=O)O)CC3)nc2c1.

What is the InChIKey of 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid?

The InChIKey is JLZOXYQEKWRJCK-FIBWVYCGSA-N. The full InChI is InChI=1S/C38H53N7O9/c1-24-11-12-26-28(20-24)40-29(21-31(26)53-22-32(46)45-15-7-10-30(45)35(49)39-25-8-6-9-25)34(48)41-27(13-14-33(47)54-23-38(2,3)42(4)5)36(50)43-16-18-44(19-17-43)37(51)52/h11-12,20-21,25,27,30H,6-10,13-19,22-23H2,1-5H3,(H,39,49)(H,41,48)(H,51,52)/t27-,30-/m0/s1.

What are the key properties of 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid?

4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid has a molecular weight of 751.88 g/mol, XLogP of 2.17, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[2-(dimethylamino)-2-methylpropoxy]-5-oxopentanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 154459666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).