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]prop-1-ynyl]benzoate

C39H38ClN7O4S — CID 168938760

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]prop-1-ynyl]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]prop-1-ynyl]benzoate (PubChem CID 168938760) has the molecular formula C39H38ClN7O4S and a molecular weight of 736.30 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]prop-1-ynyl]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]prop-1-ynyl]benzoate
• PubChem CID: 168938760
• Molecular Formula: C39H38ClN7O4S
• Molecular Weight: 736.30 g/mol
• Exact Mass: 735.24
• 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]prop-1-ynyl]benzoate
• SMILES: COC(=O)c1ccc(C#CCNC(=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/C39H38ClN7O4S/c1-23-24(2)52-38-34(23)35(27-10-12-30(40)13-11-27)43-32(36-45-44-25(3)47(36)38)22-33(48)46-19-15-28(16-20-46)37(49)42-18-6-7-26-9-14-31(39(50)51-4)29(21-26)8-5-17-41/h9-14,21,28,32H,15-20,22,41H2,1-4H3,(H,42,49)/t32-/m0/s1
• InChIKey: LYIUATMEGVURMH-YTTGMZPUSA-N
• XLogP: 4.69
• TPSA: 144.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.30
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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]prop-1-ynyl]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]prop-1-ynyl]benzoate (CID 168938760) 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]prop-1-ynyl]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]prop-1-ynyl]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]prop-1-ynyl]benzoate is COC(=O)c1ccc(C#CCNC(=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]prop-1-ynyl]benzoate?

The InChIKey is LYIUATMEGVURMH-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H38ClN7O4S/c1-23-24(2)52-38-34(23)35(27-10-12-30(40)13-11-27)43-32(36-45-44-25(3)47(36)38)22-33(48)46-19-15-28(16-20-46)37(49)42-18-6-7-26-9-14-31(39(50)51-4)29(21-26)8-5-17-41/h9-14,21,28,32H,15-20,22,41H2,1-4H3,(H,42,49)/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]prop-1-ynyl]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]prop-1-ynyl]benzoate has a molecular weight of 736.30 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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]prop-1-ynyl]benzoate is sourced from PubChem (CID 168938760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).