7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide

C40H44ClN7O5S — CID 164963445

About 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide

7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide (PubChem CID 164963445) has the molecular formula C40H44ClN7O5S and a molecular weight of 770.36 g/mol. Its IUPAC name is 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide.

Molecular Properties

• Compound Name: 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide
• PubChem CID: 164963445
• Molecular Formula: C40H44ClN7O5S
• Molecular Weight: 770.36 g/mol
• Exact Mass: 769.28
• IUPAC Name: 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCC(=O)Nc1ccc(CC(=O)CC3CCC(=O)NC3=O)cc1)c1nnc(C)n1-2
• InChI: InChI=1S/C40H44ClN7O5S/c1-23-24(2)54-40-36(23)37(27-11-14-29(41)15-12-27)44-32(38-47-46-25(3)48(38)40)22-35(52)42-19-7-5-4-6-8-33(50)43-30-16-9-26(10-17-30)20-31(49)21-28-13-18-34(51)45-39(28)53/h9-12,14-17,28,32H,4-8,13,18-22H2,1-3H3,(H,42,52)(H,43,50)(H,45,51,53)/t28?,32-/m0/s1
• InChIKey: CDLITLIRVOSFSI-YYMSGCCCSA-N
• XLogP: 6.45
• TPSA: 164.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.36
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide?

The IUPAC name of 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide (CID 164963445) is 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide.

What is the SMILES notation for 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide?

The canonical SMILES for 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCC(=O)Nc1ccc(CC(=O)CC3CCC(=O)NC3=O)cc1)c1nnc(C)n1-2.

What is the InChIKey of 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide?

The InChIKey is CDLITLIRVOSFSI-YYMSGCCCSA-N. The full InChI is InChI=1S/C40H44ClN7O5S/c1-23-24(2)54-40-36(23)37(27-11-14-29(41)15-12-27)44-32(38-47-46-25(3)48(38)40)22-35(52)42-19-7-5-4-6-8-33(50)43-30-16-9-26(10-17-30)20-31(49)21-28-13-18-34(51)45-39(28)53/h9-12,14-17,28,32H,4-8,13,18-22H2,1-3H3,(H,42,52)(H,43,50)(H,45,51,53)/t28?,32-/m0/s1.

What are the key properties of 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide?

7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide has a molecular weight of 770.36 g/mol, XLogP of 6.45, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[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]-N-[4-[3-(2,6-dioxopiperidin-3-yl)-2-oxopropyl]phenyl]heptanamide is sourced from PubChem (CID 164963445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).