methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate

C36H36Cl2FN3O5 — CID 144988506

IUPACmethyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(Cc2cccc(OCC)c2)C[C@H]1C(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C36H36Cl2FN3O5/c1-4-47-29-12-6-9-25(18-29)21-42-22-30(34(43)40-20-24-14-16-26(17-15-24)36(45)46-3)32(31(39)13-5-8-23(2)37)33(42)35(44)41-28-11-7-10-27(38)19-28/h5-19,30,32-33H,2,4,20-22H2,1,3H3,(H,40,43)(H,41,44)/b8-5-,31-13-/t30-,32?,33?/m1/s1
InChIKeyHQMOFQWSRCGBRU-RQDLEEFNSA-N
MW680.60 g/mol
LogP7.06
Rot. Bonds13

About methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate

methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate (PubChem CID 144988506) has the molecular formula C36H36Cl2FN3O5 and a molecular weight of 680.60 g/mol. Its IUPAC name is methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate
PubChem CID144988506
Molecular FormulaC36H36Cl2FN3O5
Molecular Weight680.60 g/mol
Exact Mass679.20
IUPAC Namemethyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(Cc2cccc(OCC)c2)C[C@H]1C(=O)NCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C36H36Cl2FN3O5/c1-4-47-29-12-6-9-25(18-29)21-42-22-30(34(43)40-20-24-14-16-26(17-15-24)36(45)46-3)32(31(39)13-5-8-23(2)37)33(42)35(44)41-28-11-7-10-27(38)19-28/h5-19,30,32-33H,2,4,20-22H2,1,3H3,(H,40,43)(H,41,44)/b8-5-,31-13-/t30-,32?,33?/m1/s1
InChIKeyHQMOFQWSRCGBRU-RQDLEEFNSA-N
XLogP7.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.60
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

(4S)-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-2-N-(3-chlorophenyl)-1-[(3-ethoxyphenyl)methyl]-4-N,5-dimethylpyrrolidine-2,4-dicarboxamide;ethane
CID 144988439
methyl 4-[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate
CID 144988360
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidin-2-amine
CID 138646711
1-[(3-chlorophenyl)methyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 53284530
(5R)-1-butyl-3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)-5-(2-hydroxyethyl)pyrrolidine-2-carboxamide
CID 145020182
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate
CID 46411540
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 145020222
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
CID 123587834
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate (CID 144988506) is methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate is C=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(Cc2cccc(OCC)c2)C[C@H]1C(=O)NCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate?
The InChIKey is HQMOFQWSRCGBRU-RQDLEEFNSA-N. The full InChI is InChI=1S/C36H36Cl2FN3O5/c1-4-47-29-12-6-9-25(18-29)21-42-22-30(34(43)40-20-24-14-16-26(17-15-24)36(45)46-3)32(31(39)13-5-8-23(2)37)33(42)35(44)41-28-11-7-10-27(38)19-28/h5-19,30,32-33H,2,4,20-22H2,1,3H3,(H,40,43)(H,41,44)/b8-5-,31-13-/t30-,32?,33?/m1/s1.
What are the key properties of methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate has a molecular weight of 680.60 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3S)-4-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-5-[(3-chlorophenyl)carbamoyl]-1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 144988506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).