tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C52H83N11O9 — CID 118965433

IUPACtert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)nc3ccccc23)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C52H83N11O9/c1-49(2,3)69-44(65)41(56-46(66)70-50(4,5)6)24-25-42(64)60-32-26-36(27-33-60)54-43-39-22-16-17-23-40(39)55-45(57-43)53-34-37-35-62(59-58-37)30-18-28-61(47(67)71-51(7,8)9)29-19-31-63(38-20-14-13-15-21-38)48(68)72-52(10,11)12/h16-17,22-23,35-36,38,41H,13-15,18-21,24-34H2,1-12H3,(H,56,66)(H2,53,54,55,57)/t41-/m0/s1
InChIKeyWYGSWNVXSRHOCL-RWYGWLOXSA-N
MW1006.30 g/mol
LogP8.84
Rot. Bonds19

About tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 118965433) has the molecular formula C52H83N11O9 and a molecular weight of 1006.30 g/mol. Its IUPAC name is tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID118965433
Molecular FormulaC52H83N11O9
Molecular Weight1006.30 g/mol
Exact Mass1005.64
IUPAC Nametert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)nc3ccccc23)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C52H83N11O9/c1-49(2,3)69-44(65)41(56-46(66)70-50(4,5)6)24-25-42(64)60-32-26-36(27-33-60)54-43-39-22-16-17-23-40(39)55-45(57-43)53-34-37-35-62(59-58-37)30-18-28-61(47(67)71-51(7,8)9)29-19-31-63(38-20-14-13-15-21-38)48(68)72-52(10,11)12/h16-17,22-23,35-36,38,41H,13-15,18-21,24-34H2,1-12H3,(H,56,66)(H2,53,54,55,57)/t41-/m0/s1
InChIKeyWYGSWNVXSRHOCL-RWYGWLOXSA-N
XLogP8.84
TPSA224.57 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.30
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 118965433) is tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCC(Nc2nc(NCc3cn(CCCN(CCCN(C(=O)OC(C)(C)C)C4CCCCC4)C(=O)OC(C)(C)C)nn3)nc3ccccc23)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is WYGSWNVXSRHOCL-RWYGWLOXSA-N. The full InChI is InChI=1S/C52H83N11O9/c1-49(2,3)69-44(65)41(56-46(66)70-50(4,5)6)24-25-42(64)60-32-26-36(27-33-60)54-43-39-22-16-17-23-40(39)55-45(57-43)53-34-37-35-62(59-58-37)30-18-28-61(47(67)71-51(7,8)9)29-19-31-63(38-20-14-13-15-21-38)48(68)72-52(10,11)12/h16-17,22-23,35-36,38,41H,13-15,18-21,24-34H2,1-12H3,(H,56,66)(H2,53,54,55,57)/t41-/m0/s1.
What are the key properties of tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 1006.30 g/mol, XLogP of 8.84, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 118965433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).