N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride

C33H35Cl2N7O3S — CID 169003615

About N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride

N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride (PubChem CID 169003615) has the molecular formula C33H35Cl2N7O3S and a molecular weight of 680.66 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride
• PubChem CID: 169003615
• Molecular Formula: C33H35Cl2N7O3S
• Molecular Weight: 680.66 g/mol
• Exact Mass: 679.19
• IUPAC Name: N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)Nc1ccc(C#CCN)c(CO)c1)c1nnc(C)n1-2.Cl
• InChI: InChI=1S/C33H34ClN7O3S.ClH/c1-19-20(2)45-33-30(19)31(23-8-11-25(34)12-9-23)38-27(32-40-39-21(3)41(32)33)17-29(44)36-15-5-7-28(43)37-26-13-10-22(6-4-14-35)24(16-26)18-42;/h8-13,16,27,42H,5,7,14-15,17-18,35H2,1-3H3,(H,36,44)(H,37,43);1H/t27-;/m0./s1
• InChIKey: CBZCHNOPELOIHS-YCBFMBTMSA-N
• XLogP: 4.95
• TPSA: 147.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride?

The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride (CID 169003615) is N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride.

What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride?

The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCC(=O)Nc1ccc(C#CCN)c(CO)c1)c1nnc(C)n1-2.Cl.

What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride?

The InChIKey is CBZCHNOPELOIHS-YCBFMBTMSA-N. The full InChI is InChI=1S/C33H34ClN7O3S.ClH/c1-19-20(2)45-33-30(19)31(23-8-11-25(34)12-9-23)38-27(32-40-39-21(3)41(32)33)17-29(44)36-15-5-7-28(43)37-26-13-10-22(6-4-14-35)24(16-26)18-42;/h8-13,16,27,42H,5,7,14-15,17-18,35H2,1-3H3,(H,36,44)(H,37,43);1H/t27-;/m0./s1.

What are the key properties of N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride?

N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride has a molecular weight of 680.66 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-aminoprop-1-ynyl)-3-(hydroxymethyl)phenyl]-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]butanamide;hydrochloride is sourced from PubChem (CID 169003615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).