lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide

C84H108Cl5LiN10O20 — CID 160916453

About lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide

lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide (PubChem CID 160916453) has the molecular formula C84H108Cl5LiN10O20 and a molecular weight of 1762.04 g/mol. Its IUPAC name is lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide
• PubChem CID: 160916453
• Molecular Formula: C84H108Cl5LiN10O20
• Molecular Weight: 1762.04 g/mol
• Exact Mass: 1758.63
• IUPAC Name: lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Cl)cc1CCC(=O)[C@@H]1CCCN1.CCc1ccc(C(=O)N2CCC[C@H]2C(=O)CCc2cc(Cl)ccc2CN)[nH]1.CCc1ccc(C(=O)N2CCC[C@H]2C(=O)CCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)[nH]1.CCc1ccc(C(=O)O)[nH]1.COC(=O)c1ccc(C)[nH]1.ClCCl.O=C=O.O=C=O.O=C=O.[Li+].[OH-]
• InChI: InChI=1S/C26H34ClN3O4.C21H26ClN3O2.C19H27ClN2O3.2C7H9NO2.CH2Cl2.3CO2.Li.H2O/c1-5-20-11-12-21(29-20)24(32)30-14-6-7-22(30)23(31)13-9-17-15-19(27)10-8-18(17)16-28-25(33)34-26(2,3)4;1-2-17-8-9-18(24-17)21(27)25-11-3-4-19(25)20(26)10-6-14-12-16(22)7-5-15(14)13-23;1-19(2,3)25-18(24)22-12-14-6-8-15(20)11-13(14)7-9-17(23)16-5-4-10-21-16;1-5-3-4-6(8-5)7(9)10-2;1-2-5-3-4-6(8-5)7(9)10;4*2-1-3;;/h8,10-12,15,22,29H,5-7,9,13-14,16H2,1-4H3,(H,28,33);5,7-9,12,19,24H,2-4,6,10-11,13,23H2,1H3;6,8,11,16,21H,4-5,7,9-10,12H2,1-3H3,(H,22,24);3-4,8H,1-2H3;3-4,8H,2H2,1H3,(H,9,10);1H2;;;;;1H2/q;;;;;;;;;+1;/p-1/t22-;19-;16-;;;;;;;;/m000......../s1
• InChIKey: SRLSBPUJYLLMLD-RYSOULHWSA-M
• XLogP: 11.06
• TPSA: 465.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1762.04
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide?

The IUPAC name of lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide (CID 160916453) is lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide.

What is the SMILES notation for lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide?

The canonical SMILES for lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide is CC(C)(C)OC(=O)NCc1ccc(Cl)cc1CCC(=O)[C@@H]1CCCN1.CCc1ccc(C(=O)N2CCC[C@H]2C(=O)CCc2cc(Cl)ccc2CN)[nH]1.CCc1ccc(C(=O)N2CCC[C@H]2C(=O)CCc2cc(Cl)ccc2CNC(=O)OC(C)(C)C)[nH]1.CCc1ccc(C(=O)O)[nH]1.COC(=O)c1ccc(C)[nH]1.ClCCl.O=C=O.O=C=O.O=C=O.[Li+].[OH-].

What is the InChIKey of lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide?

The InChIKey is SRLSBPUJYLLMLD-RYSOULHWSA-M. The full InChI is InChI=1S/C26H34ClN3O4.C21H26ClN3O2.C19H27ClN2O3.2C7H9NO2.CH2Cl2.3CO2.Li.H2O/c1-5-20-11-12-21(29-20)24(32)30-14-6-7-22(30)23(31)13-9-17-15-19(27)10-8-18(17)16-28-25(33)34-26(2,3)4;1-2-17-8-9-18(24-17)21(27)25-11-3-4-19(25)20(26)10-6-14-12-16(22)7-5-15(14)13-23;1-19(2,3)25-18(24)22-12-14-6-8-15(20)11-13(14)7-9-17(23)16-5-4-10-21-16;1-5-3-4-6(8-5)7(9)10-2;1-2-5-3-4-6(8-5)7(9)10;4*2-1-3;;/h8,10-12,15,22,29H,5-7,9,13-14,16H2,1-4H3,(H,28,33);5,7-9,12,19,24H,2-4,6,10-11,13,23H2,1H3;6,8,11,16,21H,4-5,7,9-10,12H2,1-3H3,(H,22,24);3-4,8H,1-2H3;3-4,8H,2H2,1H3,(H,9,10);1H2;;;;;1H2/q;;;;;;;;;+1;/p-1/t22-;19-;16-;;;;;;;;/m000......../s1.

What are the key properties of lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide?

lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide has a molecular weight of 1762.04 g/mol, XLogP of 11.06, 24 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[2-(aminomethyl)-5-chlorophenyl]-1-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]propan-1-one;tert-butyl N-[[4-chloro-2-[3-[(2S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]-3-oxopropyl]phenyl]methyl]carbamate;tert-butyl N-[[4-chloro-2-[3-oxo-3-[(2S)-pyrrolidin-2-yl]propyl]phenyl]methyl]carbamate;tris(carbon dioxide);dichloromethane;5-ethyl-1H-pyrrole-2-carboxylic acid;methyl 5-methyl-1H-pyrrole-2-carboxylate;hydroxide is sourced from PubChem (CID 160916453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).