methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride

C33H30Cl2N6O3S — CID 169003561

About methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride

methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride (PubChem CID 169003561) has the molecular formula C33H30Cl2N6O3S and a molecular weight of 661.62 g/mol. Its IUPAC name is methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride
• PubChem CID: 169003561
• Molecular Formula: C33H30Cl2N6O3S
• Molecular Weight: 661.62 g/mol
• Exact Mass: 660.15
• IUPAC Name: methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(C#CCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)cc1C#CCN.Cl
• InChI: InChI=1S/C33H29ClN6O3S.ClH/c1-19-20(2)44-32-29(19)30(23-10-12-25(34)13-11-23)37-27(31-39-38-21(3)40(31)32)18-28(41)36-16-6-7-22-9-14-26(33(42)43-4)24(17-22)8-5-15-35;/h9-14,17,27H,15-16,18,35H2,1-4H3,(H,36,41);1H/t27-;/m0./s1
• InChIKey: QRXIGBXTDPVNAK-YCBFMBTMSA-N
• XLogP: 4.88
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[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]prop-1-ynyl]benzoate;hydrochloride?

The IUPAC name of methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride (CID 169003561) is methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride.

What is the SMILES notation for methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride?

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

What is the InChIKey of methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride?

The InChIKey is QRXIGBXTDPVNAK-YCBFMBTMSA-N. The full InChI is InChI=1S/C33H29ClN6O3S.ClH/c1-19-20(2)44-32-29(19)30(23-10-12-25(34)13-11-23)37-27(31-39-38-21(3)40(31)32)18-28(41)36-16-6-7-22-9-14-26(33(42)43-4)24(17-22)8-5-15-35;/h9-14,17,27H,15-16,18,35H2,1-4H3,(H,36,41);1H/t27-;/m0./s1.

What are the key properties of methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride?

methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride has a molecular weight of 661.62 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3-aminoprop-1-ynyl)-4-[3-[[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]prop-1-ynyl]benzoate;hydrochloride is sourced from PubChem (CID 169003561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).