N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C51H46Cl5N7O4S — CID 139441312

About N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 139441312) has the molecular formula C51H46Cl5N7O4S and a molecular weight of 1030.31 g/mol. Its IUPAC name is N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• PubChem CID: 139441312
• Molecular Formula: C51H46Cl5N7O4S
• Molecular Weight: 1030.31 g/mol
• Exact Mass: 1027.18
• IUPAC Name: N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCN[C@@H](Cc1ccccc1)C(=O)N1C/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1)c1nnc(C)n1-2
• InChI: InChI=1S/C51H46Cl5N7O4S/c1-29-30(2)68-51-46(29)47(35-11-13-38(52)14-12-35)59-43(49-61-60-31(3)63(49)51)26-45(64)58-18-20-67-19-17-57-44(25-32-7-5-4-6-8-32)50(66)62-27-36(21-33-9-15-39(53)41(55)23-33)48(65)37(28-62)22-34-10-16-40(54)42(56)24-34/h4-16,21-24,43-44,57H,17-20,25-28H2,1-3H3,(H,58,64)/b36-21+,37-22+/t43-,44-/m0/s1
• InChIKey: XSKWCQKEAPEUHQ-LVCJMRQGSA-N
• XLogP: 10.72
• TPSA: 130.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.31
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The IUPAC name of N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 139441312) is N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

What is the SMILES notation for N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The canonical SMILES for N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCN[C@@H](Cc1ccccc1)C(=O)N1C/C(=C\c3ccc(Cl)c(Cl)c3)C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)C1)c1nnc(C)n1-2.

What is the InChIKey of N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The InChIKey is XSKWCQKEAPEUHQ-LVCJMRQGSA-N. The full InChI is InChI=1S/C51H46Cl5N7O4S/c1-29-30(2)68-51-46(29)47(35-11-13-38(52)14-12-35)59-43(49-61-60-31(3)63(49)51)26-45(64)58-18-20-67-19-17-57-44(25-32-7-5-4-6-8-32)50(66)62-27-36(21-33-9-15-39(53)41(55)23-33)48(65)37(28-62)22-34-10-16-40(54)42(56)24-34/h4-16,21-24,43-44,57H,17-20,25-28H2,1-3H3,(H,58,64)/b36-21+,37-22+/t43-,44-/m0/s1.

What are the key properties of N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 1030.31 g/mol, XLogP of 10.72, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(2S)-1-[(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-4-oxopiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]ethoxy]ethyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 139441312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).