(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid

C36H48N6O9 — CID 68600322

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCCCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C36H48N6O9/c1-4-50-36(49)41-19-17-40(18-20-41)34(47)26(12-13-31(43)44)38-32(45)28-22-30(25-11-10-23(2)21-27(25)37-28)51-24(3)33(46)42-16-8-9-29(42)35(48)39-14-6-5-7-15-39/h10-11,21-22,24,26,29H,4-9,12-20H2,1-3H3,(H,38,45)(H,43,44)/t24-,26+,29+/m1/s1
InChIKeyMAHOFDIDXRFMIP-AZIXZEHSSA-N
MW708.81 g/mol
LogP2.58
Rot. Bonds11

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68600322) has the molecular formula C36H48N6O9 and a molecular weight of 708.81 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID68600322
Molecular FormulaC36H48N6O9
Molecular Weight708.81 g/mol
Exact Mass708.35
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCCCC3)c3ccc(C)cc3n2)CC1
InChIInChI=1S/C36H48N6O9/c1-4-50-36(49)41-19-17-40(18-20-41)34(47)26(12-13-31(43)44)38-32(45)28-22-30(25-11-10-23(2)21-27(25)37-28)51-24(3)33(46)42-16-8-9-29(42)35(48)39-14-6-5-7-15-39/h10-11,21-22,24,26,29H,4-9,12-20H2,1-3H3,(H,38,45)(H,43,44)/t24-,26+,29+/m1/s1
InChIKeyMAHOFDIDXRFMIP-AZIXZEHSSA-N
XLogP2.58
TPSA178.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.81
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68600322) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCCCC3)c3ccc(C)cc3n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is MAHOFDIDXRFMIP-AZIXZEHSSA-N. The full InChI is InChI=1S/C36H48N6O9/c1-4-50-36(49)41-19-17-40(18-20-41)34(47)26(12-13-31(43)44)38-32(45)28-22-30(25-11-10-23(2)21-27(25)37-28)51-24(3)33(46)42-16-8-9-29(42)35(48)39-14-6-5-7-15-39/h10-11,21-22,24,26,29H,4-9,12-20H2,1-3H3,(H,38,45)(H,43,44)/t24-,26+,29+/m1/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 708.81 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 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-methyl-4-[(2R)-1-oxo-1-[(2S)-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-2-yl]oxyquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68600322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).