tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate

C69H89FN10O10 — CID 176579111

IUPACtert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
SMILESCCOc1cc(OC)ccc1CN(CC(=O)N1CCCC(c2cccc(C(=O)N[C@@H](C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)C3CCCCC3)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C69H89FN10O10/c1-6-89-60-41-54(88-5)23-22-53(60)44-80(68(87)90-69(2,3)4)46-62(82)79-27-13-18-52(43-79)50-16-12-17-51(40-50)64(83)71-63(49-14-8-7-9-15-49)67(86)77-28-25-47(26-29-77)42-74-30-32-75(33-31-74)45-61(81)76-34-36-78(37-35-76)66(85)57-38-48(21-24-58(57)70)39-59-55-19-10-11-20-56(55)65(84)73-72-59/h10-12,16-17,19-24,38,40-41,47,49,52,63H,6-9,13-15,18,25-37,39,42-46H2,1-5H3,(H,71,83)(H,73,84)/t52?,63-/m1/s1
InChIKeyGVKPOPRZTVSPBC-CJRBNOGTSA-N
MW1237.53 g/mol
LogP7.72
Rot. Bonds19

About tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate

tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate (PubChem CID 176579111) has the molecular formula C69H89FN10O10 and a molecular weight of 1237.53 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
PubChem CID176579111
Molecular FormulaC69H89FN10O10
Molecular Weight1237.53 g/mol
Exact Mass1236.67
IUPAC Nametert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate
SMILESCCOc1cc(OC)ccc1CN(CC(=O)N1CCCC(c2cccc(C(=O)N[C@@H](C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)C3CCCCC3)c2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C69H89FN10O10/c1-6-89-60-41-54(88-5)23-22-53(60)44-80(68(87)90-69(2,3)4)46-62(82)79-27-13-18-52(43-79)50-16-12-17-51(40-50)64(83)71-63(49-14-8-7-9-15-49)67(86)77-28-25-47(26-29-77)42-74-30-32-75(33-31-74)45-61(81)76-34-36-78(37-35-76)66(85)57-38-48(21-24-58(57)70)39-59-55-19-10-11-20-56(55)65(84)73-72-59/h10-12,16-17,19-24,38,40-41,47,49,52,63H,6-9,13-15,18,25-37,39,42-46H2,1-5H3,(H,71,83)(H,73,84)/t52?,63-/m1/s1
InChIKeyGVKPOPRZTVSPBC-CJRBNOGTSA-N
XLogP7.72
TPSA210.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.53
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 176579957
N-[1-cyclohexyl-2-[2-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxyethylamino]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176578271
3-[(3S)-1-(2-chloroacetyl)piperidin-3-yl]-N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 176582405
tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[(3S)-3-[3-[[(2R)-1-[4-[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 177119121
tert-butyl 3-[3-[[(1R)-1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]carbamoyl]-4-fluorophenyl]piperidine-1-carboxylate
CID 177119003
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(4-methoxy-2-oxabicyclo[2.2.2]octan-1-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176579355
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176580043
9H-fluoren-9-ylmethyl N-cyclopropyl-N-[2-[3-[3-[[2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(oxetan-3-yl)-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 176582346
tert-butyl (3R)-3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[2-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]amino]ethylamino]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 176581999
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-(propan-2-ylamino)acetyl]piperidin-3-yl]benzamide
CID 176580256
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[6-fluoro-3-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclohexa-1,3-diene-1-carbonyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-4-yl]benzamide
CID 176581561
CID 176579944
CID 176579944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate (CID 176579111) is tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate is CCOc1cc(OC)ccc1CN(CC(=O)N1CCCC(c2cccc(C(=O)N[C@@H](C(=O)N3CCC(CN4CCN(CC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)CC4)CC3)C3CCCCC3)c2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?
The InChIKey is GVKPOPRZTVSPBC-CJRBNOGTSA-N. The full InChI is InChI=1S/C69H89FN10O10/c1-6-89-60-41-54(88-5)23-22-53(60)44-80(68(87)90-69(2,3)4)46-62(82)79-27-13-18-52(43-79)50-16-12-17-51(40-50)64(83)71-63(49-14-8-7-9-15-49)67(86)77-28-25-47(26-29-77)42-74-30-32-75(33-31-74)45-61(81)76-34-36-78(37-35-76)66(85)57-38-48(21-24-58(57)70)39-59-55-19-10-11-20-56(55)65(84)73-72-59/h10-12,16-17,19-24,38,40-41,47,49,52,63H,6-9,13-15,18,25-37,39,42-46H2,1-5H3,(H,71,83)(H,73,84)/t52?,63-/m1/s1.
What are the key properties of tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate has a molecular weight of 1237.53 g/mol, XLogP of 7.72, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[[(1R)-1-cyclohexyl-2-[4-[[4-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamoyl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[(2-ethoxy-4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 176579111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).