N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide

C50H56ClN9O9S — CID 171544722

About N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide

N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide (PubChem CID 171544722) has the molecular formula C50H56ClN9O9S and a molecular weight of 994.57 g/mol. Its IUPAC name is N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide
• PubChem CID: 171544722
• Molecular Formula: C50H56ClN9O9S
• Molecular Weight: 994.57 g/mol
• Exact Mass: 993.36
• IUPAC Name: N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide
• SMILES: CCCC(=O)N(CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCOCCOc1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)C3C(C)=C(C)SC3n3c(C)nnc32)cc1
• InChI: InChI=1S/C50H56ClN9O9S/c1-5-7-42(63)58(21-24-67-23-20-52-37-9-6-8-36-44(37)49(66)60(48(36)65)39-18-19-40(61)55-47(39)64)22-25-68-26-27-69-35-16-14-34(15-17-35)53-41(62)28-38-46-57-56-31(4)59(46)50-43(29(2)30(3)70-50)45(54-38)32-10-12-33(51)13-11-32/h6,8-17,38-39,43,50,52H,5,7,18-28H2,1-4H3,(H,53,62)(H,55,61,64)/t38-,39?,43?,50?/m0/s1
• InChIKey: WPTQICMREDEIPL-XMQKBJPFSA-N
• XLogP: 6.52
• TPSA: 215.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.57
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide?

The IUPAC name of N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide (CID 171544722) is N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide.

What is the SMILES notation for N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide?

The canonical SMILES for N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide is CCCC(=O)N(CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCOCCOc1ccc(NC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)C3C(C)=C(C)SC3n3c(C)nnc32)cc1.

What is the InChIKey of N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide?

The InChIKey is WPTQICMREDEIPL-XMQKBJPFSA-N. The full InChI is InChI=1S/C50H56ClN9O9S/c1-5-7-42(63)58(21-24-67-23-20-52-37-9-6-8-36-44(37)49(66)60(48(36)65)39-18-19-40(61)55-47(39)64)22-25-68-26-27-69-35-16-14-34(15-17-35)53-41(62)28-38-46-57-56-31(4)59(46)50-43(29(2)30(3)70-50)45(54-38)32-10-12-33(51)13-11-32/h6,8-17,38-39,43,50,52H,5,7,18-28H2,1-4H3,(H,53,62)(H,55,61,64)/t38-,39?,43?,50?/m0/s1.

What are the key properties of N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide?

N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide has a molecular weight of 994.57 g/mol, XLogP of 6.52, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-4,7,10,12-tetraen-9-yl]acetyl]amino]phenoxy]ethoxy]ethyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]butanamide is sourced from PubChem (CID 171544722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).