tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

C65H85ClF2N10O7 — CID 176761117

About tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 176761117) has the molecular formula C65H85ClF2N10O7 and a molecular weight of 1191.91 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
• PubChem CID: 176761117
• Molecular Formula: C65H85ClF2N10O7
• Molecular Weight: 1191.91 g/mol
• Exact Mass: 1190.63
• IUPAC Name: tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCC(CN5CCN(C(=O)[C@H](NC(=O)c6cccc(C7CCCN(C(=O)CN(Cc8ccc(F)cc8F)C(=O)OC(C)(C)C)C7)c6)C6CCCCC6)CC5)CC4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C65H85ClF2N10O7/c1-43-34-55(79)59-57(43)60(70-42-69-59)74-30-32-75(33-31-74)62(82)53(45-15-18-51(66)19-16-45)40-72-24-21-44(22-25-72)37-73-26-28-76(29-27-73)63(83)58(46-10-6-5-7-11-46)71-61(81)48-13-8-12-47(35-48)49-14-9-23-77(38-49)56(80)41-78(64(84)85-65(2,3)4)39-50-17-20-52(67)36-54(50)68/h8,12-13,15-20,35-36,42-44,46,49,53,55,58,79H,5-7,9-11,14,21-34,37-41H2,1-4H3,(H,71,81)/t43-,49?,53?,55-,58-/m1/s1
• InChIKey: KEGHYNLUFQANQZ-YOIVQWAZSA-N
• XLogP: 8.76
• TPSA: 175.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.91
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (CID 176761117) is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN4CCC(CN5CCN(C(=O)[C@H](NC(=O)c6cccc(C7CCCN(C(=O)CN(Cc8ccc(F)cc8F)C(=O)OC(C)(C)C)C7)c6)C6CCCCC6)CC5)CC4)c4ccc(Cl)cc4)CC3)c21.

What is the InChIKey of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

The InChIKey is KEGHYNLUFQANQZ-YOIVQWAZSA-N. The full InChI is InChI=1S/C65H85ClF2N10O7/c1-43-34-55(79)59-57(43)60(70-42-69-59)74-30-32-75(33-31-74)62(82)53(45-15-18-51(66)19-16-45)40-72-24-21-44(22-25-72)37-73-26-28-76(29-27-73)63(83)58(46-10-6-5-7-11-46)71-61(81)48-13-8-12-47(35-48)49-14-9-23-77(38-49)56(80)41-78(64(84)85-65(2,3)4)39-50-17-20-52(67)36-54(50)68/h8,12-13,15-20,35-36,42-44,46,49,53,55,58,79H,5-7,9-11,14,21-34,37-41H2,1-4H3,(H,71,81)/t43-,49?,53?,55-,58-/m1/s1.

What are the key properties of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?

tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 1191.91 g/mol, XLogP of 8.76, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[[1-[2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 176761117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).