4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

C40H45ClN10O5S — CID 166878902

About 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide

4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (PubChem CID 166878902) has the molecular formula C40H45ClN10O5S and a molecular weight of 813.38 g/mol. Its IUPAC name is 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• PubChem CID: 166878902
• Molecular Formula: C40H45ClN10O5S
• Molecular Weight: 813.38 g/mol
• Exact Mass: 812.30
• IUPAC Name: 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(NC(=O)CCNc3cccc4c3CN(C(C)CCC(=O)NC=O)C4=O)CC1)c1nnc(C)n1-2
• InChI: InChI=1S/C40H45ClN10O5S/c1-23(8-13-33(53)43-22-52)50-21-30-29(39(50)56)6-5-7-31(30)42-15-14-34(54)47-49-18-16-48(17-19-49)35(55)20-32-38-46-45-26(4)51(38)40-36(24(2)25(3)57-40)37(44-32)27-9-11-28(41)12-10-27/h5-7,9-12,22-23,32,42H,8,13-21H2,1-4H3,(H,47,54)(H,43,52,53)/t23?,32-/m0/s1
• InChIKey: LLIMWJIXMPBGJI-ZXFDNSAJSA-N
• XLogP: 4.26
• TPSA: 174.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.38
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide (CID 166878902) is 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(NC(=O)CCNc3cccc4c3CN(C(C)CCC(=O)NC=O)C4=O)CC1)c1nnc(C)n1-2.

What is the InChIKey of 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

The InChIKey is LLIMWJIXMPBGJI-ZXFDNSAJSA-N. The full InChI is InChI=1S/C40H45ClN10O5S/c1-23(8-13-33(53)43-22-52)50-21-30-29(39(50)56)6-5-7-31(30)42-15-14-34(54)47-49-18-16-48(17-19-49)35(55)20-32-38-46-45-26(4)51(38)40-36(24(2)25(3)57-40)37(44-32)27-9-11-28(41)12-10-27/h5-7,9-12,22-23,32,42H,8,13-21H2,1-4H3,(H,47,54)(H,43,52,53)/t23?,32-/m0/s1.

What are the key properties of 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide?

4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide has a molecular weight of 813.38 g/mol, XLogP of 4.26, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[3-[[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]piperazin-1-yl]amino]-3-oxopropyl]amino]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 166878902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).