N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide

C44H51ClN10O5S — CID 167431175

About N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide

N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide (PubChem CID 167431175) has the molecular formula C44H51ClN10O5S and a molecular weight of 867.48 g/mol. Its IUPAC name is N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide
• PubChem CID: 167431175
• Molecular Formula: C44H51ClN10O5S
• Molecular Weight: 867.48 g/mol
• Exact Mass: 866.35
• IUPAC Name: N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)CCc1nc3c(CC(=O)NC4CCC(=O)NC4=O)cccc3[nH]1)c1nnc(C)n1-2
• InChI: InChI=1S/C44H51ClN10O5S/c1-25-26(2)61-44-39(25)41(28-13-15-30(45)16-14-28)50-33(42-54-53-27(3)55(42)44)24-37(58)47-22-9-7-5-4-6-8-21-46-35(56)20-18-34-48-31-12-10-11-29(40(31)51-34)23-38(59)49-32-17-19-36(57)52-43(32)60/h10-16,32-33H,4-9,17-24H2,1-3H3,(H,46,56)(H,47,58)(H,48,51)(H,49,59)(H,52,57,60)/t32?,33-/m0/s1
• InChIKey: NAGQYTDCDYAXPF-OBOZPERJSA-N
• XLogP: 5.74
• TPSA: 205.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.48
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide?

The IUPAC name of N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide (CID 167431175) is N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide.

What is the SMILES notation for N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide?

The canonical SMILES for N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)CCc1nc3c(CC(=O)NC4CCC(=O)NC4=O)cccc3[nH]1)c1nnc(C)n1-2.

What is the InChIKey of N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide?

The InChIKey is NAGQYTDCDYAXPF-OBOZPERJSA-N. The full InChI is InChI=1S/C44H51ClN10O5S/c1-25-26(2)61-44-39(25)41(28-13-15-30(45)16-14-28)50-33(42-54-53-27(3)55(42)44)24-37(58)47-22-9-7-5-4-6-8-21-46-35(56)20-18-34-48-31-12-10-11-29(40(31)51-34)23-38(59)49-32-17-19-36(57)52-43(32)60/h10-16,32-33H,4-9,17-24H2,1-3H3,(H,46,56)(H,47,58)(H,48,51)(H,49,59)(H,52,57,60)/t32?,33-/m0/s1.

What are the key properties of N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide?

N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide has a molecular weight of 867.48 g/mol, XLogP of 5.74, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[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]octyl]-3-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]-1H-benzimidazol-2-yl]propanamide is sourced from PubChem (CID 167431175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).