tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

C51H76N12O8S — CID 157363057

IUPACtert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(Cc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIInChI=1S/C51H76N12O8S/c1-33-26-52-38(31-62(33)47(65)70-49(5,6)7)30-60-20-21-61(29-34(60)2)46-53-27-37(28-54-46)45(64)59-18-16-58(17-19-59)15-14-22-69-43-25-41-39(23-44(43)72(67,68)51(11,12)13)40(55-32-56-41)24-42-35(3)36(4)57-63(42)48(66)71-50(8,9)10/h23,25,27-28,32-34,38,52H,14-22,24,26,29-31H2,1-13H3/t33-,34-,38+/m1/s1
InChIKeyBIWAOGFXZCREGM-OCCBXYMUSA-N
MW1017.31 g/mol
LogP5.51
Rot. Bonds12

About tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 157363057) has the molecular formula C51H76N12O8S and a molecular weight of 1017.31 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID157363057
Molecular FormulaC51H76N12O8S
Molecular Weight1017.31 g/mol
Exact Mass1016.56
IUPAC Nametert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(Cc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C
InChIInChI=1S/C51H76N12O8S/c1-33-26-52-38(31-62(33)47(65)70-49(5,6)7)30-60-20-21-61(29-34(60)2)46-53-27-37(28-54-46)45(64)59-18-16-58(17-19-59)15-14-22-69-43-25-41-39(23-44(43)72(67,68)51(11,12)13)40(55-32-56-41)24-42-35(3)36(4)57-63(42)48(66)71-50(8,9)10/h23,25,27-28,32-34,38,52H,14-22,24,26,29-31H2,1-13H3/t33-,34-,38+/m1/s1
InChIKeyBIWAOGFXZCREGM-OCCBXYMUSA-N
XLogP5.51
TPSA210.65 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.31
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-4-benzyl-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 158280345
tert-butyl (2R,5S)-4-benzyl-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 138556976
tert-butyl (2R,5S)-4-[2-(6-butanoyl-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-2-oxoethyl]-5-[[4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 138556849
tert-butyl (2S,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 138556921
tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 138556922
3-amino-N'-[6-tert-butylsulfonyl-7-[3-[4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazine-2-carbonyl]piperazin-1-yl]propoxy]quinazolin-4-yl]-2-methylbut-2-enimidamide
CID 146993139
tert-butyl 5-[[(2R)-4-[2-[4-[2-[6-tert-butylsulfonyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 138556787
(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 134496568
tert-butyl (2R,5S)-5-[[(2R,5R)-2-[[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]-5-methylmorpholin-4-yl]methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 138579361
[1-[[(5S,8S,10aR)-3-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidine-5-carbonyl]-6-oxo-8-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
CID 155162428
2-[(2R,5R)-2-[[4-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperidin-1-yl]pyrimidine-5-carbonyl]-2-methylpiperazin-1-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 138556835
1-[2-[2-[4-[3-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxyethyl]-3-methylpiperazin-2-one;hydrochloride
CID 138557009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate (CID 157363057) is tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c(Cc2ncnc3cc(OCCCN4CCN(C(=O)c5cnc(N6CCN(C[C@H]7CN(C(=O)OC(C)(C)C)[C@H](C)CN7)[C@H](C)C6)nc5)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C.
What is the InChIKey of tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BIWAOGFXZCREGM-OCCBXYMUSA-N. The full InChI is InChI=1S/C51H76N12O8S/c1-33-26-52-38(31-62(33)47(65)70-49(5,6)7)30-60-20-21-61(29-34(60)2)46-53-27-37(28-54-46)45(64)59-18-16-58(17-19-59)15-14-22-69-43-25-41-39(23-44(43)72(67,68)51(11,12)13)40(55-32-56-41)24-42-35(3)36(4)57-63(42)48(66)71-50(8,9)10/h23,25,27-28,32-34,38,52H,14-22,24,26,29-31H2,1-13H3/t33-,34-,38+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 1017.31 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[(2R)-4-[5-[4-[3-[6-tert-butylsulfonyl-4-[[4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]methyl]quinazolin-7-yl]oxypropyl]piperazine-1-carbonyl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 157363057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).