tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

C65H82F2N10O8 — CID 176580177

IUPACtert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCC(OC6CCN(C(=O)[C@H](NC(=O)c7cccc(C8CCCN(C(=O)CN(Cc9ccc(F)cc9F)C(=O)OC(C)(C)C)C8)c7)C7CCCCC7)CC6)CC5)nc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C65H82F2N10O8/c1-5-44-35-56-57(70-60(44)79)33-43(37-68-56)39-72-29-31-73(32-30-72)51-18-19-55(69-38-51)62(81)74-25-20-52(21-26-74)84-53-22-27-75(28-23-53)63(82)59(45-11-7-6-8-12-45)71-61(80)47-14-9-13-46(34-47)48-15-10-24-76(40-48)58(78)42-77(64(83)85-65(2,3)4)41-49-16-17-50(66)36-54(49)67/h9,13-14,16-19,33-38,45,48,52-53,59H,5-8,10-12,15,20-32,39-42H2,1-4H3,(H,70,79)(H,71,80)/t48?,59-/m1/s1
InChIKeyGDIDBIFBPVHFRG-XTRGYCGASA-N
MW1169.43 g/mol
LogP8.62
Rot. Bonds16

About tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate

tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 176580177) has the molecular formula C65H82F2N10O8 and a molecular weight of 1169.43 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
PubChem CID176580177
Molecular FormulaC65H82F2N10O8
Molecular Weight1169.43 g/mol
Exact Mass1168.63
IUPAC Nametert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate
SMILESCCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCC(OC6CCN(C(=O)[C@H](NC(=O)c7cccc(C8CCCN(C(=O)CN(Cc9ccc(F)cc9F)C(=O)OC(C)(C)C)C8)c7)C7CCCCC7)CC6)CC5)nc4)CC3)cc2[nH]c1=O
InChIInChI=1S/C65H82F2N10O8/c1-5-44-35-56-57(70-60(44)79)33-43(37-68-56)39-72-29-31-73(32-30-72)51-18-19-55(69-38-51)62(81)74-25-20-52(21-26-74)84-53-22-27-75(28-23-53)63(82)59(45-11-7-6-8-12-45)71-61(80)47-14-9-13-46(34-47)48-15-10-24-76(40-48)58(78)42-77(64(83)85-65(2,3)4)41-49-16-17-50(66)36-54(49)67/h9,13-14,16-19,33-38,45,48,52-53,59H,5-8,10-12,15,20-32,39-42H2,1-4H3,(H,70,79)(H,71,80)/t48?,59-/m1/s1
InChIKeyGDIDBIFBPVHFRG-XTRGYCGASA-N
XLogP8.62
TPSA193.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.43
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-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)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate (CID 176580177) is tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-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)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-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)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is CCc1cc2ncc(CN3CCN(c4ccc(C(=O)N5CCC(OC6CCN(C(=O)[C@H](NC(=O)c7cccc(C8CCCN(C(=O)CN(Cc9ccc(F)cc9F)C(=O)OC(C)(C)C)C8)c7)C7CCCCC7)CC6)CC5)nc4)CC3)cc2[nH]c1=O.
What is the InChIKey of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
The InChIKey is GDIDBIFBPVHFRG-XTRGYCGASA-N. The full InChI is InChI=1S/C65H82F2N10O8/c1-5-44-35-56-57(70-60(44)79)33-43(37-68-56)39-72-29-31-73(32-30-72)51-18-19-55(69-38-51)62(81)74-25-20-52(21-26-74)84-53-22-27-75(28-23-53)63(82)59(45-11-7-6-8-12-45)71-61(80)47-14-9-13-46(34-47)48-15-10-24-76(40-48)58(78)42-77(64(83)85-65(2,3)4)41-49-16-17-50(66)36-54(49)67/h9,13-14,16-19,33-38,45,48,52-53,59H,5-8,10-12,15,20-32,39-42H2,1-4H3,(H,70,79)(H,71,80)/t48?,59-/m1/s1.
What are the key properties of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate?
tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 1169.43 g/mol, XLogP of 8.62, 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)-1-cyclohexyl-2-[4-[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]oxypiperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 176580177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).