methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate

C36H37ClN6O5S — CID 172548840

About methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate

methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate (PubChem CID 172548840) has the molecular formula C36H37ClN6O5S and a molecular weight of 701.25 g/mol. Its IUPAC name is methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate
• PubChem CID: 172548840
• Molecular Formula: C36H37ClN6O5S
• Molecular Weight: 701.25 g/mol
• Exact Mass: 700.22
• IUPAC Name: methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate
• SMILES: COC(=O)c1ccc(OC(=O)CCCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1C#CCN
• InChI: InChI=1S/C36H37ClN6O5S/c1-21-22(2)49-35-32(21)33(24-11-13-26(37)14-12-24)40-29(34-42-41-23(3)43(34)35)20-30(44)39-18-7-5-6-10-31(45)48-27-15-16-28(36(46)47-4)25(19-27)9-8-17-38/h11-16,19,29H,5-7,10,17-18,20,38H2,1-4H3,(H,39,44)/t29-/m0/s1
• InChIKey: FTTAECFMBBDDLR-LJAQVGFWSA-N
• XLogP: 5.57
• TPSA: 150.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.25
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[6-[[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]amino]hexanoyloxy]benzoate?

The IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate (CID 172548840) is methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate.

What is the SMILES notation for methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate?

The canonical SMILES for methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCCCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1C#CCN.

What is the InChIKey of methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate?

The InChIKey is FTTAECFMBBDDLR-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H37ClN6O5S/c1-21-22(2)49-35-32(21)33(24-11-13-26(37)14-12-24)40-29(34-42-41-23(3)43(34)35)20-30(44)39-18-7-5-6-10-31(45)48-27-15-16-28(36(46)47-4)25(19-27)9-8-17-38/h11-16,19,29H,5-7,10,17-18,20,38H2,1-4H3,(H,39,44)/t29-/m0/s1.

What are the key properties of methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate?

methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate has a molecular weight of 701.25 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3-aminoprop-1-ynyl)-4-[6-[[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]amino]hexanoyloxy]benzoate is sourced from PubChem (CID 172548840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).