tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate

C32H47N7O5 — CID 18293336

IUPACtert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C32H47N7O5/c1-21(2)17-25(34-29(41)43-31(3,4)5)26-20-39(36-35-26)27(19-23-18-22-11-9-10-12-24(22)33-23)28(40)37-13-15-38(16-14-37)30(42)44-32(6,7)8/h9-12,18,20-21,25,27,33H,13-17,19H2,1-8H3,(H,34,41)/t25?,27-/m1/s1
InChIKeyXYQGBGZWDWXKNM-ZCJYOONXSA-N
MW609.77 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 18293336) has the molecular formula C32H47N7O5 and a molecular weight of 609.77 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID18293336
Molecular FormulaC32H47N7O5
Molecular Weight609.77 g/mol
Exact Mass609.36
IUPAC Nametert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1
InChIInChI=1S/C32H47N7O5/c1-21(2)17-25(34-29(41)43-31(3,4)5)26-20-39(36-35-26)27(19-23-18-22-11-9-10-12-24(22)33-23)28(40)37-13-15-38(16-14-37)30(42)44-32(6,7)8/h9-12,18,20-21,25,27,33H,13-17,19H2,1-8H3,(H,34,41)/t25?,27-/m1/s1
InChIKeyXYQGBGZWDWXKNM-ZCJYOONXSA-N
XLogP5.23
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 18293336) is tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate is CC(C)CC(NC(=O)OC(C)(C)C)c1cn([C@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is XYQGBGZWDWXKNM-ZCJYOONXSA-N. The full InChI is InChI=1S/C32H47N7O5/c1-21(2)17-25(34-29(41)43-31(3,4)5)26-20-39(36-35-26)27(19-23-18-22-11-9-10-12-24(22)33-23)28(40)37-13-15-38(16-14-37)30(42)44-32(6,7)8/h9-12,18,20-21,25,27,33H,13-17,19H2,1-8H3,(H,34,41)/t25?,27-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 609.77 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-3-(1H-indol-2-yl)-2-[4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]triazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 18293336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).