tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate

C32H38N4O6 — CID 69132827

IUPACtert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](CO)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C32H38N4O6/c1-20-25-15-22(13-14-27(25)36(35-20)30(39)42-32(5,6)7)26-16-24(17-33-28(26)21-11-9-8-10-12-21)40-19-23(18-37)34-29(38)41-31(2,3)4/h8-17,23,37H,18-19H2,1-7H3,(H,34,38)/t23-/m0/s1
InChIKeyBPYHEPLUJPUMHZ-QHCPKHFHSA-N
MW574.68 g/mol
LogP6.12
Rot. Bonds7

About tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate

tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate (PubChem CID 69132827) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate
PubChem CID69132827
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Nametert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](CO)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C32H38N4O6/c1-20-25-15-22(13-14-27(25)36(35-20)30(39)42-32(5,6)7)26-16-24(17-33-28(26)21-11-9-8-10-12-21)40-19-23(18-37)34-29(38)41-31(2,3)4/h8-17,23,37H,18-19H2,1-7H3,(H,34,38)/t23-/m0/s1
InChIKeyBPYHEPLUJPUMHZ-QHCPKHFHSA-N
XLogP6.12
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate (CID 69132827) is tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](CO)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12.
What is the InChIKey of tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
The InChIKey is BPYHEPLUJPUMHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-20-25-15-22(13-14-27(25)36(35-20)30(39)42-32(5,6)7)26-16-24(17-33-28(26)21-11-9-8-10-12-21)40-19-23(18-37)34-29(38)41-31(2,3)4/h8-17,23,37H,18-19H2,1-7H3,(H,34,38)/t23-/m0/s1.
What are the key properties of tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate?
tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-phenyl-3-pyridinyl]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 69132827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).