tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate

C66H91ClFN11O9 — CID 176575614

IUPACtert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CN(C(=O)OC(C)(C)C)C6CC6)C5)c4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C66H91ClFN11O9/c1-64(2,3)87-62(84)74-66(29-38-76(39-30-66)58-52-23-31-69-57(52)70-42-71-58)61(83)72-53(43-17-19-46(67)20-18-43)28-35-75-33-24-48(25-34-75)86-49-26-36-77(37-27-49)60(82)56(44-12-8-7-9-13-44)73-59(81)51-16-10-15-50(55(51)68)45-14-11-32-78(40-45)54(80)41-79(47-21-22-47)63(85)88-65(4,5)6/h10,15-20,23,31,42,44-45,47-49,53,56H,7-9,11-14,21-22,24-30,32-41H2,1-6H3,(H,72,83)(H,73,81)(H,74,84)(H,69,70,71)/t45?,53-,56+/m0/s1
InChIKeyFHEFKNVYXULJTB-WAEXESAUSA-N
MW1236.97 g/mol
LogP9.82
Rot. Bonds18

About tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate

tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate (PubChem CID 176575614) has the molecular formula C66H91ClFN11O9 and a molecular weight of 1236.97 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate
PubChem CID176575614
Molecular FormulaC66H91ClFN11O9
Molecular Weight1236.97 g/mol
Exact Mass1235.67
IUPAC Nametert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CN(C(=O)OC(C)(C)C)C6CC6)C5)c4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C66H91ClFN11O9/c1-64(2,3)87-62(84)74-66(29-38-76(39-30-66)58-52-23-31-69-57(52)70-42-71-58)61(83)72-53(43-17-19-46(67)20-18-43)28-35-75-33-24-48(25-34-75)86-49-26-36-77(37-27-49)60(82)56(44-12-8-7-9-13-44)73-59(81)51-16-10-15-50(55(51)68)45-14-11-32-78(40-45)54(80)41-79(47-21-22-47)63(85)88-65(4,5)6/h10,15-20,23,31,42,44-45,47-49,53,56H,7-9,11-14,21-22,24-30,32-41H2,1-6H3,(H,72,83)(H,73,81)(H,74,84)(H,69,70,71)/t45?,53-,56+/m0/s1
InChIKeyFHEFKNVYXULJTB-WAEXESAUSA-N
XLogP9.82
TPSA223.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.97
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate with MolForge

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Related Compounds

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 139483394
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68759901
(S)-tert-butyl 2-(4-chlorophenyl)-3-(4-(5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68759903
tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 68761232
(S)-tert-butyl 5-((S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-(4-(5-phenyl-1H-pyrrolo[2,3-b]pyri din-4-yl)piperazin-1-yl)ethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 68761234
tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 68761477
(R)-tert-butyl 3-(4-chlorophenyl)-1-(4-(5-(3-fluorophenyl)-1H-pyrrolo [2,3-b]pyridin-4-yl)piperazin-1-yl)-1-oxopropan-2-ylcarbamate
CID 68761478
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate
CID 68761594
(R)-tert-Butyl 4-(4-chlorophenyl)-5-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-2-methyl-5-oxopentan-2-ylcarbamate
CID 68761596
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate
CID 68761599
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68762434
(S)-tert-Butyl 2-(4-chlorophenyl)-3-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68762435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate (CID 176575614) is tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CN(C(=O)OC(C)(C)C)C6CC6)C5)c4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?
The InChIKey is FHEFKNVYXULJTB-WAEXESAUSA-N. The full InChI is InChI=1S/C66H91ClFN11O9/c1-64(2,3)87-62(84)74-66(29-38-76(39-30-66)58-52-23-31-69-57(52)70-42-71-58)61(83)72-53(43-17-19-46(67)20-18-43)28-35-75-33-24-48(25-34-75)86-49-26-36-77(37-27-49)60(82)56(44-12-8-7-9-13-44)73-59(81)51-16-10-15-50(55(51)68)45-14-11-32-78(40-45)54(80)41-79(47-21-22-47)63(85)88-65(4,5)6/h10,15-20,23,31,42,44-45,47-49,53,56H,7-9,11-14,21-22,24-30,32-41H2,1-6H3,(H,72,83)(H,73,81)(H,74,84)(H,69,70,71)/t45?,53-,56+/m0/s1.
What are the key properties of tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?
tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate has a molecular weight of 1236.97 g/mol, XLogP of 9.82, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[[(1R)-2-[4-[1-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperidin-4-yl]oxypiperidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-2-fluorophenyl]piperidin-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 176575614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).