[3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C60H88N8O5S — CID 166116253

About [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166116253) has the molecular formula C60H88N8O5S and a molecular weight of 1033.48 g/mol. Its IUPAC name is [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166116253
• Molecular Formula: C60H88N8O5S
• Molecular Weight: 1033.48 g/mol
• Exact Mass: 1032.66
• IUPAC Name: [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=C(C(C)C(C(C)CC)C1CC1)N(CC)CC1CCN(C(C(=O)NC(Cc2nc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)cs2)C(=O)N2CCCCN2)C2CCCC2)C1
• InChI: InChI=1S/C60H88N8O5S/c1-11-39(4)54(44-22-23-44)40(5)41(6)65(12-2)34-43-26-30-66(35-43)56(45-19-14-15-20-45)58(70)64-50(59(71)68-29-17-16-28-62-68)32-53-63-51(36-74-53)46-24-25-52-48(31-46)49(33-60(8,9)37-73-38-69)57(67(52)13-3)47-21-18-27-61-55(47)42(7)72-10/h18,21,24-25,27,31,36,38-40,42-45,50,54,56,62H,6,11-17,19-20,22-23,26,28-30,32-35,37H2,1-5,7-10H3,(H,64,70)
• InChIKey: NRRXFOMAZJBZTF-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 134.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.48
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166116253) is [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is C=C(C(C)C(C(C)CC)C1CC1)N(CC)CC1CCN(C(C(=O)NC(Cc2nc(-c3ccc4c(c3)c(CC(C)(C)COC=O)c(-c3cccnc3C(C)OC)n4CC)cs2)C(=O)N2CCCCN2)C2CCCC2)C1.

What is the InChIKey of [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is NRRXFOMAZJBZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88N8O5S/c1-11-39(4)54(44-22-23-44)40(5)41(6)65(12-2)34-43-26-30-66(35-43)56(45-19-14-15-20-45)58(70)64-50(59(71)68-29-17-16-28-62-68)32-53-63-51(36-74-53)46-24-25-52-48(31-46)49(33-60(8,9)37-73-38-69)57(67(52)13-3)47-21-18-27-61-55(47)42(7)72-10/h18,21,24-25,27,31,36,38-40,42-45,50,54,56,62H,6,11-17,19-20,22-23,26,28-30,32-35,37H2,1-5,7-10H3,(H,64,70).

What are the key properties of [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 1033.48 g/mol, XLogP of 10.87, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[2-[[2-cyclopentyl-2-[3-[[(4-cyclopropyl-3,5-dimethylhept-1-en-2-yl)-ethylamino]methyl]pyrrolidin-1-yl]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166116253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).