4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C32H39FN6O9 — CID 68602920

About 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68602920) has the molecular formula C32H39FN6O9 and a molecular weight of 670.70 g/mol. Its IUPAC name is 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68602920
• Molecular Formula: C32H39FN6O9
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.28
• IUPAC Name: 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CC3)c3cc(F)ccc3n2)CC1
• InChI: InChI=1S/C32H39FN6O9/c1-2-47-32(46)38-14-12-37(13-15-38)31(45)23(9-10-28(41)42)36-29(43)24-17-26(21-16-19(33)5-8-22(21)35-24)48-18-27(40)39-11-3-4-25(39)30(44)34-20-6-7-20/h5,8,16-17,20,23,25H,2-4,6-7,9-15,18H2,1H3,(H,34,44)(H,36,43)(H,41,42)
• InChIKey: PEVUZHQQADHQEF-UHFFFAOYSA-N
• XLogP: 1.29
• 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	670.70
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68602920) is 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CC3)c3cc(F)ccc3n2)CC1.

What is the InChIKey of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is PEVUZHQQADHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O9/c1-2-47-32(46)38-14-12-37(13-15-38)31(45)23(9-10-28(41)42)36-29(43)24-17-26(21-16-19(33)5-8-22(21)35-24)48-18-27(40)39-11-3-4-25(39)30(44)34-20-6-7-20/h5,8,16-17,20,23,25H,2-4,6-7,9-15,18H2,1H3,(H,34,44)(H,36,43)(H,41,42).

What are the key properties of 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 670.70 g/mol, XLogP of 1.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoroquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68602920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).