5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide

C34H38ClN7O3S — CID 172549024

About 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide (PubChem CID 172549024) has the molecular formula C34H38ClN7O3S and a molecular weight of 660.24 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide
• PubChem CID: 172549024
• Molecular Formula: C34H38ClN7O3S
• Molecular Weight: 660.24 g/mol
• Exact Mass: 659.24
• IUPAC Name: 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCNC(=O)c1ccc(C#CCN)o1)c1nnc(C)n1-2
• InChI: InChI=1S/C34H38ClN7O3S/c1-21-22(2)46-34-30(21)31(24-11-13-25(35)14-12-24)39-27(32-41-40-23(3)42(32)34)20-29(43)37-18-7-5-4-6-8-19-38-33(44)28-16-15-26(45-28)10-9-17-36/h11-16,27H,4-8,17-20,36H2,1-3H3,(H,37,43)(H,38,44)/t27-/m0/s1
• InChIKey: DAIRJELFXCZQAH-MHZLTWQESA-N
• XLogP: 5.59
• TPSA: 140.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.24
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
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 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide?

The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide (CID 172549024) is 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide?

The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCNC(=O)c1ccc(C#CCN)o1)c1nnc(C)n1-2.

What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide?

The InChIKey is DAIRJELFXCZQAH-MHZLTWQESA-N. The full InChI is InChI=1S/C34H38ClN7O3S/c1-21-22(2)46-34-30(21)31(24-11-13-25(35)14-12-24)39-27(32-41-40-23(3)42(32)34)20-29(43)37-18-7-5-4-6-8-19-38-33(44)28-16-15-26(45-28)10-9-17-36/h11-16,27H,4-8,17-20,36H2,1-3H3,(H,37,43)(H,38,44)/t27-/m0/s1.

What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide?

5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide has a molecular weight of 660.24 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminoprop-1-ynyl)-N-[7-[[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]heptyl]furan-2-carboxamide is sourced from PubChem (CID 172549024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).