tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C55H90N12O10 — CID 118965466

IUPACtert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)NC[C@@H](O)CN1CCC(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/C55H90N12O10/c1-52(2,3)74-47(70)44(60-49(71)75-53(4,5)6)24-25-45(69)56-35-41(68)37-64-32-26-38(27-33-64)58-46-42-22-16-17-23-43(42)59-48(61-46)57-34-39-36-66(63-62-39)30-18-28-65(50(72)76-54(7,8)9)29-19-31-67(40-20-14-13-15-21-40)51(73)77-55(10,11)12/h16-17,22-23,36,38,40-41,44,68H,13-15,18-21,24-35,37H2,1-12H3,(H,56,69)(H,60,71)(H2,57,58,59,61)/t41-,44+/m1/s1
InChIKeyBCNHKJNIIPKLHS-BUZXVGNNSA-N
MW1079.40 g/mol
LogP7.79
Rot. Bonds23

About tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 118965466) has the molecular formula C55H90N12O10 and a molecular weight of 1079.40 g/mol. Its IUPAC name is tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID118965466
Molecular FormulaC55H90N12O10
Molecular Weight1079.40 g/mol
Exact Mass1078.69
IUPAC Nametert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)NC[C@@H](O)CN1CCC(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/C55H90N12O10/c1-52(2,3)74-47(70)44(60-49(71)75-53(4,5)6)24-25-45(69)56-35-41(68)37-64-32-26-38(27-33-64)58-46-42-22-16-17-23-43(42)59-48(61-46)57-34-39-36-66(63-62-39)30-18-28-65(50(72)76-54(7,8)9)29-19-31-67(40-20-14-13-15-21-40)51(73)77-55(10,11)12/h16-17,22-23,36,38,40-41,44,68H,13-15,18-21,24-35,37H2,1-12H3,(H,56,69)(H,60,71)(H2,57,58,59,61)/t41-,44+/m1/s1
InChIKeyBCNHKJNIIPKLHS-BUZXVGNNSA-N
XLogP7.79
TPSA256.83 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.40
LogP ≤ 57.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-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-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 118965466) is tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(=O)NC[C@@H](O)CN1CCC(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-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is BCNHKJNIIPKLHS-BUZXVGNNSA-N. The full InChI is InChI=1S/C55H90N12O10/c1-52(2,3)74-47(70)44(60-49(71)75-53(4,5)6)24-25-45(69)56-35-41(68)37-64-32-26-38(27-33-64)58-46-42-22-16-17-23-43(42)59-48(61-46)57-34-39-36-66(63-62-39)30-18-28-65(50(72)76-54(7,8)9)29-19-31-67(40-20-14-13-15-21-40)51(73)77-55(10,11)12/h16-17,22-23,36,38,40-41,44,68H,13-15,18-21,24-35,37H2,1-12H3,(H,56,69)(H,60,71)(H2,57,58,59,61)/t41-,44+/m1/s1.
What are the key properties of tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 1079.40 g/mol, XLogP of 7.79, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[[(2R)-3-[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-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 118965466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).