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

C35H37Cl2N7O4S — CID 169003656

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

methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride (PubChem CID 169003656) has the molecular formula C35H37Cl2N7O4S and a molecular weight of 722.70 g/mol. Its IUPAC name is methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride
• PubChem CID: 169003656
• Molecular Formula: C35H37Cl2N7O4S
• Molecular Weight: 722.70 g/mol
• Exact Mass: 721.20
• IUPAC Name: methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride
• SMILES: CNCC#Cc1cc(NC(=O)CCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ccc1C(=O)OC.Cl
• InChI: InChI=1S/C35H36ClN7O4S.ClH/c1-20-21(2)48-34-31(20)32(23-10-12-25(36)13-11-23)40-28(33-42-41-22(3)43(33)34)19-30(45)38-17-7-9-29(44)39-26-14-15-27(35(46)47-5)24(18-26)8-6-16-37-4;/h10-15,18,28,37H,7,9,16-17,19H2,1-5H3,(H,38,45)(H,39,44);1H/t28-;/m0./s1
• InChIKey: YRSRCFBGWURCCM-JCOPYZAKSA-N
• XLogP: 5.50
• TPSA: 139.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride?

The IUPAC name of methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride (CID 169003656) is methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride.

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

The canonical SMILES for methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride is CNCC#Cc1cc(NC(=O)CCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)ccc1C(=O)OC.Cl.

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

The InChIKey is YRSRCFBGWURCCM-JCOPYZAKSA-N. The full InChI is InChI=1S/C35H36ClN7O4S.ClH/c1-20-21(2)48-34-31(20)32(23-10-12-25(36)13-11-23)40-28(33-42-41-22(3)43(33)34)19-30(45)38-17-7-9-29(44)39-26-14-15-27(35(46)47-5)24(18-26)8-6-16-37-4;/h10-15,18,28,37H,7,9,16-17,19H2,1-5H3,(H,38,45)(H,39,44);1H/t28-;/m0./s1.

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

methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride has a molecular weight of 722.70 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[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]butanoylamino]-2-[3-(methylamino)prop-1-ynyl]benzoate;hydrochloride is sourced from PubChem (CID 169003656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).