5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide

C28H30ClN7O4S — CID 166027049

About 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide

5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide (PubChem CID 166027049) has the molecular formula C28H30ClN7O4S and a molecular weight of 596.11 g/mol. Its IUPAC name is 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide
• PubChem CID: 166027049
• Molecular Formula: C28H30ClN7O4S
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.18
• IUPAC Name: 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCCCCC(=O)N[C@H]1CC(=O)NC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C28H30ClN7O4S/c1-14-15(2)41-28-24(14)25(17-7-9-18(29)10-8-17)32-19(26-35-34-16(3)36(26)28)12-22(38)30-11-5-4-6-21(37)31-20-13-23(39)33-27(20)40/h7-10,19-20H,4-6,11-13H2,1-3H3,(H,30,38)(H,31,37)(H,33,39,40)/t19-,20+/m1/s1
• InChIKey: DBSHCLLGKJGVEN-UXHICEINSA-N
• XLogP: 3.01
• TPSA: 147.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	3.01
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide?

The IUPAC name of 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide (CID 166027049) is 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide.

What is the SMILES notation for 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide?

The canonical SMILES for 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)NCCCCC(=O)N[C@H]1CC(=O)NC1=O)c1nnc(C)n1-2.

What is the InChIKey of 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide?

The InChIKey is DBSHCLLGKJGVEN-UXHICEINSA-N. The full InChI is InChI=1S/C28H30ClN7O4S/c1-14-15(2)41-28-24(14)25(17-7-9-18(29)10-8-17)32-19(26-35-34-16(3)36(26)28)12-22(38)30-11-5-4-6-21(37)31-20-13-23(39)33-27(20)40/h7-10,19-20H,4-6,11-13H2,1-3H3,(H,30,38)(H,31,37)(H,33,39,40)/t19-,20+/m1/s1.

What are the key properties of 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide?

5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide has a molecular weight of 596.11 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(9R)-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]-N-[(3S)-2,5-dioxopyrrolidin-3-yl]pentanamide is sourced from PubChem (CID 166027049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).