tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate

C65H85ClN16O9 — CID 176760932

IUPACtert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate
SMILESCCc1cccc(-c2cnc(C(=O)NCCc3cn(CCC(=O)N4CCN(CC[C@H](NC(=O)C5(NC(=O)OC(C)(C)C)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)nn3)c(NC(=O)CN(CC3CCN(C)C(=O)C3)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C65H85ClN16O9/c1-9-43-11-10-12-46(35-43)47-37-52(72-53(83)41-81(62(89)91-64(5,6)7)39-44-19-26-77(8)55(85)36-44)56(69-38-47)59(86)68-24-17-49-40-82(76-75-49)28-21-54(84)79-33-31-78(32-34-79)27-20-51(45-13-15-48(66)16-14-45)73-60(87)65(74-61(88)90-63(2,3)4)22-29-80(30-23-65)58-50-18-25-67-57(50)70-42-71-58/h10-16,18,25,35,37-38,40,42,44,51H,9,17,19-24,26-34,36,39,41H2,1-8H3,(H,68,86)(H,72,83)(H,73,87)(H,74,88)(H,67,70,71)/t44?,51-/m0/s1
InChIKeyAOORQAZTZVJCRV-UAWHLQPDSA-N
MW1269.95 g/mol
LogP7.19
Rot. Bonds22

About tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate

tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate (PubChem CID 176760932) has the molecular formula C65H85ClN16O9 and a molecular weight of 1269.95 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate
PubChem CID176760932
Molecular FormulaC65H85ClN16O9
Molecular Weight1269.95 g/mol
Exact Mass1268.64
IUPAC Nametert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate
SMILESCCc1cccc(-c2cnc(C(=O)NCCc3cn(CCC(=O)N4CCN(CC[C@H](NC(=O)C5(NC(=O)OC(C)(C)C)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)nn3)c(NC(=O)CN(CC3CCN(C)C(=O)C3)C(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C65H85ClN16O9/c1-9-43-11-10-12-46(35-43)47-37-52(72-53(83)41-81(62(89)91-64(5,6)7)39-44-19-26-77(8)55(85)36-44)56(69-38-47)59(86)68-24-17-49-40-82(76-75-49)28-21-54(84)79-33-31-78(32-34-79)27-20-51(45-13-15-48(66)16-14-45)73-60(87)65(74-61(88)90-63(2,3)4)22-29-80(30-23-65)58-50-18-25-67-57(50)70-42-71-58/h10-16,18,25,35,37-38,40,42,44,51H,9,17,19-24,26-34,36,39,41H2,1-8H3,(H,68,86)(H,72,83)(H,73,87)(H,74,88)(H,67,70,71)/t44?,51-/m0/s1
InChIKeyAOORQAZTZVJCRV-UAWHLQPDSA-N
XLogP7.19
TPSA287.44 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.95
LogP ≤ 57.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate (CID 176760932) is tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate is CCc1cccc(-c2cnc(C(=O)NCCc3cn(CCC(=O)N4CCN(CC[C@H](NC(=O)C5(NC(=O)OC(C)(C)C)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)nn3)c(NC(=O)CN(CC3CCN(C)C(=O)C3)C(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate?
The InChIKey is AOORQAZTZVJCRV-UAWHLQPDSA-N. The full InChI is InChI=1S/C65H85ClN16O9/c1-9-43-11-10-12-46(35-43)47-37-52(72-53(83)41-81(62(89)91-64(5,6)7)39-44-19-26-77(8)55(85)36-44)56(69-38-47)59(86)68-24-17-49-40-82(76-75-49)28-21-54(84)79-33-31-78(32-34-79)27-20-51(45-13-15-48(66)16-14-45)73-60(87)65(74-61(88)90-63(2,3)4)22-29-80(30-23-65)58-50-18-25-67-57(50)70-42-71-58/h10-16,18,25,35,37-38,40,42,44,51H,9,17,19-24,26-34,36,39,41H2,1-8H3,(H,68,86)(H,72,83)(H,73,87)(H,74,88)(H,67,70,71)/t44?,51-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate?
tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate has a molecular weight of 1269.95 g/mol, XLogP of 7.19, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[2-[1-[3-[4-[(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]piperazin-1-yl]-3-oxopropyl]triazol-4-yl]ethylcarbamoyl]-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(1-methyl-2-oxopiperidin-4-yl)methyl]carbamate is sourced from PubChem (CID 176760932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).