tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid

C54H66Cl4N8O7S2 — CID 167681643

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 167681643) has the molecular formula C54H66Cl4N8O7S2 and a molecular weight of 1145.12 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
• PubChem CID: 167681643
• Molecular Formula: C54H66Cl4N8O7S2
• Molecular Weight: 1145.12 g/mol
• Exact Mass: 1142.32
• IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid
• SMILES: CC(C)(C)OC(=O)NCCN.CC(C)Cc1sc(Nc2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)nc1-c1ccc(Cl)c(Cl)c1.CC(C)Cc1sc(Nc2cccc(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H32Cl2N4O3S.C20H18Cl2N2O2S.C7H16N2O2/c1-16(2)13-22-23(17-9-10-20(28)21(29)15-17)33-25(37-22)32-19-8-6-7-18(14-19)24(34)30-11-12-31-26(35)36-27(3,4)5;1-11(2)8-17-18(12-6-7-15(21)16(22)10-12)24-20(27-17)23-14-5-3-4-13(9-14)19(25)26;1-7(2,3)11-6(10)9-5-4-8/h6-10,14-16H,11-13H2,1-5H3,(H,30,34)(H,31,35)(H,32,33);3-7,9-11H,8H2,1-2H3,(H,23,24)(H,25,26);4-5,8H2,1-3H3,(H,9,10)
• InChIKey: VQAALMIMRNKXHO-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 218.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.12
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid?

The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 167681643) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid?

The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid is CC(C)(C)OC(=O)NCCN.CC(C)Cc1sc(Nc2cccc(C(=O)NCCNC(=O)OC(C)(C)C)c2)nc1-c1ccc(Cl)c(Cl)c1.CC(C)Cc1sc(Nc2cccc(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid?

The InChIKey is VQAALMIMRNKXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3S.C20H18Cl2N2O2S.C7H16N2O2/c1-16(2)13-22-23(17-9-10-20(28)21(29)15-17)33-25(37-22)32-19-8-6-7-18(14-19)24(34)30-11-12-31-26(35)36-27(3,4)5;1-11(2)8-17-18(12-6-7-15(21)16(22)10-12)24-20(27-17)23-14-5-3-4-13(9-14)19(25)26;1-7(2,3)11-6(10)9-5-4-8/h6-10,14-16H,11-13H2,1-5H3,(H,30,34)(H,31,35)(H,32,33);3-7,9-11H,8H2,1-2H3,(H,23,24)(H,25,26);4-5,8H2,1-3H3,(H,9,10).

What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid?

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 1145.12 g/mol, XLogP of 14.54, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[[3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoyl]amino]ethyl]carbamate;3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 167681643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).