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

C30H32Cl2FN3O5 — CID 144988360

IUPACmethyl 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
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(CCOC)C[C@H]1C(=O)N(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H32Cl2FN3O5/c1-19(31)7-5-10-25(33)26-24(29(38)35(2)23-13-11-20(12-14-23)30(39)41-4)18-36(15-16-40-3)27(26)28(37)34-22-9-6-8-21(32)17-22/h5-14,17,24,26-27H,1,15-16,18H2,2-4H3,(H,34,37)/b7-5-,25-10-/t24-,26?,27?/m1/s1
InChIKeyUXLNVRLBJFNTGV-MSZYONJMSA-N
MW604.51 g/mol
LogP5.45
Rot. Bonds11

About 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

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 (PubChem CID 144988360) has the molecular formula C30H32Cl2FN3O5 and a molecular weight of 604.51 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-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 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
PubChem CID144988360
Molecular FormulaC30H32Cl2FN3O5
Molecular Weight604.51 g/mol
Exact Mass603.17
IUPAC Namemethyl 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
SMILESC=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(CCOC)C[C@H]1C(=O)N(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H32Cl2FN3O5/c1-19(31)7-5-10-25(33)26-24(29(38)35(2)23-13-11-20(12-14-23)30(39)41-4)18-36(15-16-40-3)27(26)28(37)34-22-9-6-8-21(32)17-22/h5-14,17,24,26-27H,1,15-16,18H2,2-4H3,(H,34,37)/b7-5-,25-10-/t24-,26?,27?/m1/s1
InChIKeyUXLNVRLBJFNTGV-MSZYONJMSA-N
XLogP5.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
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-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate with MolForge

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Related Compounds

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
(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
3-[(1Z,3Z)-5-chloro-1-fluorohexa-1,3,5-trienyl]-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 145020222
(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 3-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 108805610
N-[3-(3-chlorophenyl)phenyl]-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 72940470
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
4-N-(3-chlorophenyl)-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146679
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
methyl 2-[[2-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109142893
(3S)-N-(3-chlorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066163
N-(3-acetylphenyl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182587

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-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate?
The IUPAC name of 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) is 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.
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-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate?
The canonical SMILES for 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 is C=C(Cl)/C=C\C=C(/F)C1C(C(=O)Nc2cccc(Cl)c2)N(CCOC)C[C@H]1C(=O)N(C)c1ccc(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-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate?
The InChIKey is UXLNVRLBJFNTGV-MSZYONJMSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O5/c1-19(31)7-5-10-25(33)26-24(29(38)35(2)23-13-11-20(12-14-23)30(39)41-4)18-36(15-16-40-3)27(26)28(37)34-22-9-6-8-21(32)17-22/h5-14,17,24,26-27H,1,15-16,18H2,2-4H3,(H,34,37)/b7-5-,25-10-/t24-,26?,27?/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-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate?
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 has a molecular weight of 604.51 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 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-(2-methoxyethyl)pyrrolidine-3-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 144988360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).