lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide

C59H65Cl4LiN6O9S2 — CID 167598818

About lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide

lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide (PubChem CID 167598818) has the molecular formula C59H65Cl4LiN6O9S2 and a molecular weight of 1215.09 g/mol. Its IUPAC name is lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide
• PubChem CID: 167598818
• Molecular Formula: C59H65Cl4LiN6O9S2
• Molecular Weight: 1215.09 g/mol
• Exact Mass: 1212.32
• IUPAC Name: lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide
• SMILES: CC(C)c1sc(NCC(Cc2cccc3ccn(C(=O)OC(C)(C)C)c23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1)Cc1cccc2ccn(C(=O)OC(C)(C)C)c12.[Li+].[OH-]
• InChI: InChI=1S/C30H33Cl2N3O4S.C29H31Cl2N3O4S.Li.H2O/c1-17(2)26-24(19-10-11-22(31)23(32)15-19)34-28(40-26)33-16-21(27(36)38-6)14-20-9-7-8-18-12-13-35(25(18)20)29(37)39-30(3,4)5;1-16(2)25-23(18-9-10-21(30)22(31)14-18)33-27(39-25)32-15-20(26(35)36)13-19-8-6-7-17-11-12-34(24(17)19)28(37)38-29(3,4)5;;/h7-13,15,17,21H,14,16H2,1-6H3,(H,33,34);6-12,14,16,20H,13,15H2,1-5H3,(H,32,33)(H,35,36);;1H2/q;;+1;/p-1
• InChIKey: JLFUTCPAJJNGEC-UHFFFAOYSA-M
• XLogP: 13.58
• TPSA: 205.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.09
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide?

The IUPAC name of lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide (CID 167598818) is lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide.

What is the SMILES notation for lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide?

The canonical SMILES for lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide is CC(C)c1sc(NCC(Cc2cccc3ccn(C(=O)OC(C)(C)C)c23)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1)Cc1cccc2ccn(C(=O)OC(C)(C)C)c12.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide?

The InChIKey is JLFUTCPAJJNGEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33Cl2N3O4S.C29H31Cl2N3O4S.Li.H2O/c1-17(2)26-24(19-10-11-22(31)23(32)15-19)34-28(40-26)33-16-21(27(36)38-6)14-20-9-7-8-18-12-13-35(25(18)20)29(37)39-30(3,4)5;1-16(2)25-23(18-9-10-21(30)22(31)14-18)33-27(39-25)32-15-20(26(35)36)13-19-8-6-7-17-11-12-34(24(17)19)28(37)38-29(3,4)5;;/h7-13,15,17,21H,14,16H2,1-6H3,(H,33,34);6-12,14,16,20H,13,15H2,1-5H3,(H,32,33)(H,35,36);;1H2/q;;+1;/p-1.

What are the key properties of lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide?

lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide has a molecular weight of 1215.09 g/mol, XLogP of 13.58, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 7-[2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-methoxy-3-oxopropyl]indole-1-carboxylate;2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-7-yl]propanoic acid;hydroxide is sourced from PubChem (CID 167598818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).