N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide

C32H32ClN7OS — CID 172548764

About N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide

N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide (PubChem CID 172548764) has the molecular formula C32H32ClN7OS and a molecular weight of 598.18 g/mol. Its IUPAC name is N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide.

Molecular Properties

• Compound Name: N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide
• PubChem CID: 172548764
• Molecular Formula: C32H32ClN7OS
• Molecular Weight: 598.18 g/mol
• Exact Mass: 597.21
• IUPAC Name: N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC#Cc1ccc(C#CCCCCN)[nH]1)c1nnc(C)n1-2
• InChI: InChI=1S/C32H32ClN7OS/c1-20-21(2)42-32-29(20)30(23-11-13-24(33)14-12-23)37-27(31-39-38-22(3)40(31)32)19-28(41)35-18-8-10-26-16-15-25(36-26)9-6-4-5-7-17-34/h11-16,27,36H,4-5,7,17-19,34H2,1-3H3,(H,35,41)/t27-/m0/s1
• InChIKey: QCJJPDBJBDHNOG-MHZLTWQESA-N
• XLogP: 5.17
• TPSA: 113.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.18
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide?

The IUPAC name of N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide (CID 172548764) is N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide.

What is the SMILES notation for N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide?

The canonical SMILES for N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC#Cc1ccc(C#CCCCCN)[nH]1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide?

The InChIKey is QCJJPDBJBDHNOG-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32ClN7OS/c1-20-21(2)42-32-29(20)30(23-11-13-24(33)14-12-23)37-27(31-39-38-22(3)40(31)32)19-28(41)35-18-8-10-26-16-15-25(36-26)9-6-4-5-7-17-34/h11-16,27,36H,4-5,7,17-19,34H2,1-3H3,(H,35,41)/t27-/m0/s1.

What are the key properties of N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide?

N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide has a molecular weight of 598.18 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(6-aminohex-1-ynyl)-1H-pyrrol-2-yl]prop-2-ynyl]-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]acetamide is sourced from PubChem (CID 172548764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).