tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate

C36H51N9O10 — CID 73231149

IUPACtert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)C(CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1
InChIInChI=1S/C36H51N9O10/c1-35(2,3)54-33(50)37-12-10-9-11-28(31(48)52-7)44-20-26(38-40-44)23-17-24(27-21-45(41-39-27)29(22-46)32(49)53-8)19-25(18-23)30(47)42-13-15-43(16-14-42)34(51)55-36(4,5)6/h17-21,28-29,46H,9-16,22H2,1-8H3,(H,37,50)
InChIKeyFBTQKSMRCNYUNJ-UHFFFAOYSA-N
MW769.86 g/mol
LogP3.01
Rot. Bonds13

About tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate (PubChem CID 73231149) has the molecular formula C36H51N9O10 and a molecular weight of 769.86 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
PubChem CID73231149
Molecular FormulaC36H51N9O10
Molecular Weight769.86 g/mol
Exact Mass769.38
IUPAC Nametert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)C(CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1
InChIInChI=1S/C36H51N9O10/c1-35(2,3)54-33(50)37-12-10-9-11-28(31(48)52-7)44-20-26(38-40-44)23-17-24(27-21-45(41-39-27)29(22-46)32(49)53-8)19-25(18-23)30(47)42-13-15-43(16-14-42)34(51)55-36(4,5)6/h17-21,28-29,46H,9-16,22H2,1-8H3,(H,37,50)
InChIKeyFBTQKSMRCNYUNJ-UHFFFAOYSA-N
XLogP3.01
TPSA222.43 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.86
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[1-[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2R)-4-methylpentan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
CID 70959755
tert-butyl 4-[3-[1-[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]triazol-4-yl]-5-[1-[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
CID 140541169
tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
CID 88887066
tert-butyl 4-[(14S)-17-[(2-methylpropan-2-yl)oxy]-14-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]-13,17-dioxoheptadecanoyl]piperazine-1-carboxylate
CID 160727077
tert-butyl 4-[(2S)-2-[4-[(1R)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazol-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 140541159
tert-butyl 4-[2-(4-methyl-2,5-dioxopiperazin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
CID 75233904
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid
CID 90150483
tert-butyl N-[2-oxo-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl]carbamate
CID 108532803
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid
CID 171408187
methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
CID 101441647
tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate (CID 73231149) is tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate is COC(=O)C(CO)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(CCCCNC(=O)OC(C)(C)C)C(=O)OC)nn3)c2)nn1.
What is the InChIKey of tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?
The InChIKey is FBTQKSMRCNYUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N9O10/c1-35(2,3)54-33(50)37-12-10-9-11-28(31(48)52-7)44-20-26(38-40-44)23-17-24(27-21-45(41-39-27)29(22-46)32(49)53-8)19-25(18-23)30(47)42-13-15-43(16-14-42)34(51)55-36(4,5)6/h17-21,28-29,46H,9-16,22H2,1-8H3,(H,37,50).
What are the key properties of tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate has a molecular weight of 769.86 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 73231149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).