N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide

C61H78IN9O9 — CID 170002972

About N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide

N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide (PubChem CID 170002972) has the molecular formula C61H78IN9O9 and a molecular weight of 1208.25 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide
• PubChem CID: 170002972
• Molecular Formula: C61H78IN9O9
• Molecular Weight: 1208.25 g/mol
• Exact Mass: 1207.50
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide
• SMILES: CCCCC(CCI)(Nc1cccc(C(=O)N[C@H](C)c2cccc(OCCCCCCOCCOCCOCCCC(=O)N3CCN(c4ccc5c(c4)CC(C4CCC(=O)NC4=O)C5=O)CC3)c2)c1)c1nc(-c2ccncc2)n[nH]1
• InChI: InChI=1S/C61H78IN9O9/c1-3-4-23-61(24-25-62,60-66-57(68-69-60)44-21-26-63-27-22-44)67-48-14-9-13-46(39-48)58(75)64-43(2)45-12-10-15-50(41-45)80-34-8-6-5-7-32-77-35-37-79-38-36-78-33-11-16-55(73)71-30-28-70(29-31-71)49-17-18-51-47(40-49)42-53(56(51)74)52-19-20-54(72)65-59(52)76/h9-10,12-15,17-18,21-22,26-27,39-41,43,52-53,67H,3-8,11,16,19-20,23-25,28-38,42H2,1-2H3,(H,64,75)(H,65,72,76)(H,66,68,69)/t43-,52?,53?,61?/m1/s1
• InChIKey: MMSNESTVIOKJRJ-BMLIPFCSSA-N
• XLogP: 9.21
• TPSA: 219.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.25
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide (CID 170002972) is N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide is CCCCC(CCI)(Nc1cccc(C(=O)N[C@H](C)c2cccc(OCCCCCCOCCOCCOCCCC(=O)N3CCN(c4ccc5c(c4)CC(C4CCC(=O)NC4=O)C5=O)CC3)c2)c1)c1nc(-c2ccncc2)n[nH]1.

What is the InChIKey of N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide?

The InChIKey is MMSNESTVIOKJRJ-BMLIPFCSSA-N. The full InChI is InChI=1S/C61H78IN9O9/c1-3-4-23-61(24-25-62,60-66-57(68-69-60)44-21-26-63-27-22-44)67-48-14-9-13-46(39-48)58(75)64-43(2)45-12-10-15-50(41-45)80-34-8-6-5-7-32-77-35-37-79-38-36-78-33-11-16-55(73)71-30-28-70(29-31-71)49-17-18-51-47(40-49)42-53(56(51)74)52-19-20-54(72)65-59(52)76/h9-10,12-15,17-18,21-22,26-27,39-41,43,52-53,67H,3-8,11,16,19-20,23-25,28-38,42H2,1-2H3,(H,64,75)(H,65,72,76)(H,66,68,69)/t43-,52?,53?,61?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide?

N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide has a molecular weight of 1208.25 g/mol, XLogP of 9.21, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide is sourced from PubChem (CID 170002972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).