(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid

C31H38F2N6O9 — CID 68598315

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68598315) has the molecular formula C31H38F2N6O9 and a molecular weight of 676.67 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68598315
• Molecular Formula: C31H38F2N6O9
• Molecular Weight: 676.67 g/mol
• Exact Mass: 676.27
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-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(F)c(F)cc12
• InChI: InChI=1S/C31H38F2N6O9/c1-3-34-29(44)24-6-5-9-39(24)26(40)17-48-25-16-23(35-22-15-20(33)19(32)14-18(22)25)28(43)36-21(7-8-27(41)42)30(45)37-10-12-38(13-11-37)31(46)47-4-2/h14-16,21,24H,3-13,17H2,1-2H3,(H,34,44)(H,36,43)(H,41,42)/t21-,24-/m0/s1
• InChIKey: TZBNCOGOMLXVRI-URXFXBBRSA-N
• XLogP: 1.28
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.67
LogP ≤ 5	1.28
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-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68598315) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-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(F)c(F)cc12.

What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is TZBNCOGOMLXVRI-URXFXBBRSA-N. The full InChI is InChI=1S/C31H38F2N6O9/c1-3-34-29(44)24-6-5-9-39(24)26(40)17-48-25-16-23(35-22-15-20(33)19(32)14-18(22)25)28(43)36-21(7-8-27(41)42)30(45)37-10-12-38(13-11-37)31(46)47-4-2/h14-16,21,24H,3-13,17H2,1-2H3,(H,34,44)(H,36,43)(H,41,42)/t21-,24-/m0/s1.

What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 676.67 g/mol, XLogP of 1.28, 12 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-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6,7-difluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68598315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).