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

C31H39FN6O9 — CID 68600653

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cccc(F)c12
InChIInChI=1S/C31H39FN6O9/c1-3-33-29(43)23-9-6-12-38(23)25(39)18-47-24-17-22(34-20-8-5-7-19(32)27(20)24)28(42)35-21(10-11-26(40)41)30(44)36-13-15-37(16-14-36)31(45)46-4-2/h5,7-8,17,21,23H,3-4,6,9-16,18H2,1-2H3,(H,33,43)(H,35,42)(H,40,41)/t21-,23-/m0/s1
InChIKeyJEIWAJKPJSIZFF-GMAHTHKFSA-N
MW658.68 g/mol
LogP1.14
Rot. Bonds12

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68600653) has the molecular formula C31H39FN6O9 and a molecular weight of 658.68 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-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]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID68600653
Molecular FormulaC31H39FN6O9
Molecular Weight658.68 g/mol
Exact Mass658.28
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cccc(F)c12
InChIInChI=1S/C31H39FN6O9/c1-3-33-29(43)23-9-6-12-38(23)25(39)18-47-24-17-22(34-20-8-5-7-19(32)27(20)24)28(42)35-21(10-11-26(40)41)30(44)36-13-15-37(16-14-36)31(45)46-4-2/h5,7-8,17,21,23H,3-4,6,9-16,18H2,1-2H3,(H,33,43)(H,35,42)(H,40,41)/t21-,23-/m0/s1
InChIKeyJEIWAJKPJSIZFF-GMAHTHKFSA-N
XLogP1.14
TPSA187.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.68
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-5-fluoroquinoline-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]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68600653) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-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]-5-fluoroquinoline-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]-5-fluoroquinoline-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)nc2cccc(F)c12.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is JEIWAJKPJSIZFF-GMAHTHKFSA-N. The full InChI is InChI=1S/C31H39FN6O9/c1-3-33-29(43)23-9-6-12-38(23)25(39)18-47-24-17-22(34-20-8-5-7-19(32)27(20)24)28(42)35-21(10-11-26(40)41)30(44)36-13-15-37(16-14-36)31(45)46-4-2/h5,7-8,17,21,23H,3-4,6,9-16,18H2,1-2H3,(H,33,43)(H,35,42)(H,40,41)/t21-,23-/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]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 658.68 g/mol, XLogP of 1.14, 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]-5-fluoroquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68600653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).