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]pentanoate

C52H85N11O8 — CID 118965472

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]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1CCC(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/C52H85N11O8/c1-49(2,3)68-44(64)42(56-46(65)69-50(4,5)6)25-18-28-60-33-26-37(27-34-60)54-43-40-23-16-17-24-41(40)55-45(57-43)53-35-38-36-62(59-58-38)31-19-29-61(47(66)70-51(7,8)9)30-20-32-63(39-21-14-13-15-22-39)48(67)71-52(10,11)12/h16-17,23-24,36-37,39,42H,13-15,18-22,25-35H2,1-12H3,(H,56,65)(H2,53,54,55,57)/t42-/m0/s1
InChIKeyCIYVTKZYICQOIY-WBCKFURZSA-N
MW992.32 g/mol
LogP9.31
Rot. Bonds20

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]pentanoate

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]pentanoate (PubChem CID 118965472) has the molecular formula C52H85N11O8 and a molecular weight of 992.32 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]pentanoate.

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]pentanoate
PubChem CID118965472
Molecular FormulaC52H85N11O8
Molecular Weight992.32 g/mol
Exact Mass991.66
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]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCN1CCC(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/C52H85N11O8/c1-49(2,3)68-44(64)42(56-46(65)69-50(4,5)6)25-18-28-60-33-26-37(27-34-60)54-43-40-23-16-17-24-41(40)55-45(57-43)53-35-38-36-62(59-58-38)31-19-29-61(47(66)70-51(7,8)9)30-20-32-63(39-21-14-13-15-22-39)48(67)71-52(10,11)12/h16-17,23-24,36-37,39,42H,13-15,18-22,25-35H2,1-12H3,(H,56,65)(H2,53,54,55,57)/t42-/m0/s1
InChIKeyCIYVTKZYICQOIY-WBCKFURZSA-N
XLogP9.31
TPSA207.50 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.32
LogP ≤ 59.31
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]pentanoate 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 (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]pentanoate?
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]pentanoate (CID 118965472) 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]pentanoate.
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]pentanoate?
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]pentanoate is CC(C)(C)OC(=O)N[C@@H](CCCN1CCC(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]pentanoate?
The InChIKey is CIYVTKZYICQOIY-WBCKFURZSA-N. The full InChI is InChI=1S/C52H85N11O8/c1-49(2,3)68-44(64)42(56-46(65)69-50(4,5)6)25-18-28-60-33-26-37(27-34-60)54-43-40-23-16-17-24-41(40)55-45(57-43)53-35-38-36-62(59-58-38)31-19-29-61(47(66)70-51(7,8)9)30-20-32-63(39-21-14-13-15-22-39)48(67)71-52(10,11)12/h16-17,23-24,36-37,39,42H,13-15,18-22,25-35H2,1-12H3,(H,56,65)(H2,53,54,55,57)/t42-/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]pentanoate?
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]pentanoate has a molecular weight of 992.32 g/mol, XLogP of 9.31, 20 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]pentanoate is sourced from PubChem (CID 118965472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).