methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate

C40H43ClN8O5S — CID 168938696

About methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate

methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate (PubChem CID 168938696) has the molecular formula C40H43ClN8O5S and a molecular weight of 783.36 g/mol. Its IUPAC name is methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate
• PubChem CID: 168938696
• Molecular Formula: C40H43ClN8O5S
• Molecular Weight: 783.36 g/mol
• Exact Mass: 782.28
• IUPAC Name: methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate
• SMILES: COC(=O)c1ccc(C(=O)NCCCNC(=O)C2CCN(C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)cc1C#CCN
• InChI: InChI=1S/C40H43ClN8O5S/c1-23-24(2)55-39-34(23)35(26-8-11-30(41)12-9-26)45-32(36-47-46-25(3)49(36)39)22-33(50)48-19-14-27(15-20-48)37(51)43-17-6-18-44-38(52)29-10-13-31(40(53)54-4)28(21-29)7-5-16-42/h8-13,21,27,32H,6,14-20,22,42H2,1-4H3,(H,43,51)(H,44,52)/t32-/m0/s1
• InChIKey: TWYOSAUAKINKST-YTTGMZPUSA-N
• XLogP: 4.46
• TPSA: 173.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.36
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate?

The IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate (CID 168938696) is methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate.

What is the SMILES notation for methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate?

The canonical SMILES for methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCCNC(=O)C2CCN(C(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)cc1C#CCN.

What is the InChIKey of methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate?

The InChIKey is TWYOSAUAKINKST-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H43ClN8O5S/c1-23-24(2)55-39-34(23)35(26-8-11-30(41)12-9-26)45-32(36-47-46-25(3)49(36)39)22-33(50)48-19-14-27(15-20-48)37(51)43-17-6-18-44-38(52)29-10-13-31(40(53)54-4)28(21-29)7-5-16-42/h8-13,21,27,32H,6,14-20,22,42H2,1-4H3,(H,43,51)(H,44,52)/t32-/m0/s1.

What are the key properties of methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate?

methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate has a molecular weight of 783.36 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[1-[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]acetyl]piperidine-4-carbonyl]amino]propylcarbamoyl]benzoate is sourced from PubChem (CID 168938696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).