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

C31H32ClN7O3S — CID 168938730

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

5-(3-aminoprop-1-ynyl)-N-[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]butyl]furan-2-carboxamide (PubChem CID 168938730) has the molecular formula C31H32ClN7O3S and a molecular weight of 618.16 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[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]butyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-aminoprop-1-ynyl)-N-[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]butyl]furan-2-carboxamide
• PubChem CID: 168938730
• Molecular Formula: C31H32ClN7O3S
• Molecular Weight: 618.16 g/mol
• Exact Mass: 617.20
• IUPAC Name: 5-(3-aminoprop-1-ynyl)-N-[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]butyl]furan-2-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)c1ccc(C#CCN)o1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H32ClN7O3S/c1-18-19(2)43-31-27(18)28(21-8-10-22(32)11-9-21)36-24(29-38-37-20(3)39(29)31)17-26(40)34-15-4-5-16-35-30(41)25-13-12-23(42-25)7-6-14-33/h8-13,24H,4-5,14-17,33H2,1-3H3,(H,34,40)(H,35,41)/t24-/m0/s1
• InChIKey: FEKNZLABIAQUNC-DEOSSOPVSA-N
• XLogP: 4.42
• TPSA: 140.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.16
LogP ≤ 5	4.42
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-[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]butyl]furan-2-carboxamide?

The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[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]butyl]furan-2-carboxamide (CID 168938730) is 5-(3-aminoprop-1-ynyl)-N-[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]butyl]furan-2-carboxamide.

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

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

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

The InChIKey is FEKNZLABIAQUNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32ClN7O3S/c1-18-19(2)43-31-27(18)28(21-8-10-22(32)11-9-21)36-24(29-38-37-20(3)39(29)31)17-26(40)34-15-4-5-16-35-30(41)25-13-12-23(42-25)7-6-14-33/h8-13,24H,4-5,14-17,33H2,1-3H3,(H,34,40)(H,35,41)/t24-/m0/s1.

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

5-(3-aminoprop-1-ynyl)-N-[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]butyl]furan-2-carboxamide has a molecular weight of 618.16 g/mol, XLogP of 4.42, 9 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-[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]butyl]furan-2-carboxamide is sourced from PubChem (CID 168938730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).