N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide

C66H110ClN5O16 — CID 171765968

About N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide (PubChem CID 171765968) has the molecular formula C66H110ClN5O16 and a molecular weight of 1265.08 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide
• PubChem CID: 171765968
• Molecular Formula: C66H110ClN5O16
• Molecular Weight: 1265.08 g/mol
• Exact Mass: 1263.76
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide
• SMILES: CN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC1CC(Cl)CC(NC(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)C1)C(=O)CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C66H110ClN5O16/c1-65-18-16-53(73)42-50(65)9-11-55-56-12-14-59(66(56,2)19-17-57(55)65)88-46-61(75)71(3)20-22-80-24-26-82-28-30-84-32-34-86-36-38-87-37-35-85-33-31-83-29-27-81-25-23-79-21-6-4-5-7-47-40-51(67)43-52(41-47)69-64(78)68-44-48-8-10-54-49(39-48)45-72(63(54)77)58-13-15-60(74)70-62(58)76/h47-52,54-59H,4-46H2,1-3H3,(H2,68,69,78)(H,70,74,76)/t47?,48?,49?,50-,51?,52?,54?,55-,56-,57-,58?,59-,65-,66-/m0/s1
• InChIKey: SFKPUEDQJJHTNB-ZFUWRCRVSA-N
• XLogP: 6.91
• TPSA: 237.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.08
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide (CID 171765968) is N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide is CN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC1CC(Cl)CC(NC(=O)NCC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)C1)C(=O)CO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide?

The InChIKey is SFKPUEDQJJHTNB-ZFUWRCRVSA-N. The full InChI is InChI=1S/C66H110ClN5O16/c1-65-18-16-53(73)42-50(65)9-11-55-56-12-14-59(66(56,2)19-17-57(55)65)88-46-61(75)71(3)20-22-80-24-26-82-28-30-84-32-34-86-36-38-87-37-35-85-33-31-83-29-27-81-25-23-79-21-6-4-5-7-47-40-51(67)43-52(41-47)69-64(78)68-44-48-8-10-54-49(39-48)45-72(63(54)77)58-13-15-60(74)70-62(58)76/h47-52,54-59H,4-46H2,1-3H3,(H2,68,69,78)(H,70,74,76)/t47?,48?,49?,50-,51?,52?,54?,55-,56-,57-,58?,59-,65-,66-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide?

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide has a molecular weight of 1265.08 g/mol, XLogP of 6.91, 40 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-isoindol-5-yl]methylcarbamoylamino]cyclohexyl]pentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 171765968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).