(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid

C34H39N5O8 — CID 68600063

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C34H39N5O8/c1-2-46-34(45)38-19-17-37(18-20-38)33(44)26(14-15-31(41)42)36-32(43)27-21-29(24-11-6-7-12-25(24)35-27)47-22-30(40)39-16-8-13-28(39)23-9-4-3-5-10-23/h3-7,9-12,21,26,28H,2,8,13-20,22H2,1H3,(H,36,43)(H,41,42)/t26-,28?/m0/s1
InChIKeyFAJICISULDPTIS-QODXOHEASA-N
MW645.71 g/mol
LogP3.24
Rot. Bonds11

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (PubChem CID 68600063) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
PubChem CID68600063
Molecular FormulaC34H39N5O8
Molecular Weight645.71 g/mol
Exact Mass645.28
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3c3ccccc3)c3ccccc3n2)CC1
InChIInChI=1S/C34H39N5O8/c1-2-46-34(45)38-19-17-37(18-20-38)33(44)26(14-15-31(41)42)36-32(43)27-21-29(24-11-6-7-12-25(24)35-27)47-22-30(40)39-16-8-13-28(39)23-9-4-3-5-10-23/h3-7,9-12,21,26,28H,2,8,13-20,22H2,1H3,(H,36,43)(H,41,42)/t26-,28?/m0/s1
InChIKeyFAJICISULDPTIS-QODXOHEASA-N
XLogP3.24
TPSA158.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (CID 68600063) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3c3ccccc3)c3ccccc3n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?
The InChIKey is FAJICISULDPTIS-QODXOHEASA-N. The full InChI is InChI=1S/C34H39N5O8/c1-2-46-34(45)38-19-17-37(18-20-38)33(44)26(14-15-31(41)42)36-32(43)27-21-29(24-11-6-7-12-25(24)35-27)47-22-30(40)39-16-8-13-28(39)23-9-4-3-5-10-23/h3-7,9-12,21,26,28H,2,8,13-20,22H2,1H3,(H,36,43)(H,41,42)/t26-,28?/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid has a molecular weight of 645.71 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 68600063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).