4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C36H43N5O10 — CID 68598196

IUPAC4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3c3ccc(OC)c(OC)c3)c3ccccc3n2)CC1
InChIInChI=1S/C36H43N5O10/c1-4-50-36(47)40-18-16-39(17-19-40)35(46)26(12-14-33(43)44)38-34(45)27-21-30(24-8-5-6-9-25(24)37-27)51-22-32(42)41-15-7-10-28(41)23-11-13-29(48-2)31(20-23)49-3/h5-6,8-9,11,13,20-21,26,28H,4,7,10,12,14-19,22H2,1-3H3,(H,38,45)(H,43,44)/t26?,28-/m0/s1
InChIKeyWFZWBFWKKOOMEK-RXBHZZDJSA-N
MW705.77 g/mol
LogP3.26
Rot. Bonds13

About 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68598196) has the molecular formula C36H43N5O10 and a molecular weight of 705.77 g/mol. Its IUPAC name is 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID68598196
Molecular FormulaC36H43N5O10
Molecular Weight705.77 g/mol
Exact Mass705.30
IUPAC Name4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3c3ccc(OC)c(OC)c3)c3ccccc3n2)CC1
InChIInChI=1S/C36H43N5O10/c1-4-50-36(47)40-18-16-39(17-19-40)35(46)26(12-14-33(43)44)38-34(45)27-21-30(24-8-5-6-9-25(24)37-27)51-22-32(42)41-15-7-10-28(41)23-11-13-29(48-2)31(20-23)49-3/h5-6,8-9,11,13,20-21,26,28H,4,7,10,12,14-19,22H2,1-3H3,(H,38,45)(H,43,44)/t26?,28-/m0/s1
InChIKeyWFZWBFWKKOOMEK-RXBHZZDJSA-N
XLogP3.26
TPSA177.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.77
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid with MolForge

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Related Compounds

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68598044
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68598043
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68600037
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68600688
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68598187
(4S)-4-[[4-[2-(2-butylpyrrolidin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599256
4-[[4-[2-[(7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68599382
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68599979
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
CID 68602037
4-[[4-(carboxymethoxy)quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22017501
4-[[4-[2-[2-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 68597123
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
CID 68601037

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68598196) is 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-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)N3CCC[C@H]3c3ccc(OC)c(OC)c3)c3ccccc3n2)CC1.
What is the InChIKey of 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is WFZWBFWKKOOMEK-RXBHZZDJSA-N. The full InChI is InChI=1S/C36H43N5O10/c1-4-50-36(47)40-18-16-39(17-19-40)35(46)26(12-14-33(43)44)38-34(45)27-21-30(24-8-5-6-9-25(24)37-27)51-22-32(42)41-15-7-10-28(41)23-11-13-29(48-2)31(20-23)49-3/h5-6,8-9,11,13,20-21,26,28H,4,7,10,12,14-19,22H2,1-3H3,(H,38,45)(H,43,44)/t26?,28-/m0/s1.
What are the key properties of 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 705.77 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68598196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).