(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

C33H44N6O9 — CID 68599773

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68599773) has the molecular formula C33H44N6O9 and a molecular weight of 668.75 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68599773
• Molecular Formula: C33H44N6O9
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.32
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(CC)ccc12
• InChI: InChI=1S/C33H44N6O9/c1-4-21-9-10-22-24(18-21)35-25(19-27(22)48-20-28(40)39-13-7-8-26(39)31(44)34-5-2)30(43)36-23(11-12-29(41)42)32(45)37-14-16-38(17-15-37)33(46)47-6-3/h9-10,18-19,23,26H,4-8,11-17,20H2,1-3H3,(H,34,44)(H,36,43)(H,41,42)/t23-,26-/m0/s1
• InChIKey: YYWWHLYIKLEEDQ-OZXSUGGESA-N
• XLogP: 1.57
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68599773) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(CC)ccc12.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is YYWWHLYIKLEEDQ-OZXSUGGESA-N. The full InChI is InChI=1S/C33H44N6O9/c1-4-21-9-10-22-24(18-21)35-25(19-27(22)48-20-28(40)39-13-7-8-26(39)31(44)34-5-2)30(43)36-23(11-12-29(41)42)32(45)37-14-16-38(17-15-37)33(46)47-6-3/h9-10,18-19,23,26H,4-8,11-17,20H2,1-3H3,(H,34,44)(H,36,43)(H,41,42)/t23-,26-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 668.75 g/mol, XLogP of 1.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-ethyl-4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68599773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).