tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate

C33H40N4O6 — CID 59104365

IUPACtert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cncc(OC[C@H](COCc4ccccc4)NC(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C33H40N4O6/c1-22-28-16-24(13-14-29(28)37(36-22)31(39)43-33(5,6)7)25-15-27(18-34-17-25)41-21-26(35-30(38)42-32(2,3)4)20-40-19-23-11-9-8-10-12-23/h8-18,26H,19-21H2,1-7H3,(H,35,38)/t26-/m0/s1
InChIKeyFKFIKHKTIKWGRC-SANMLTNESA-N
MW588.71 g/mol
LogP6.68
Rot. Bonds9

About tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate

tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate (PubChem CID 59104365) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate
PubChem CID59104365
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Nametert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cncc(OC[C@H](COCc4ccccc4)NC(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C33H40N4O6/c1-22-28-16-24(13-14-29(28)37(36-22)31(39)43-33(5,6)7)25-15-27(18-34-17-25)41-21-26(35-30(38)42-32(2,3)4)20-40-19-23-11-9-8-10-12-23/h8-18,26H,19-21H2,1-7H3,(H,35,38)/t26-/m0/s1
InChIKeyFKFIKHKTIKWGRC-SANMLTNESA-N
XLogP6.68
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate (CID 59104365) is tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cncc(OC[C@H](COCc4ccccc4)NC(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate?
The InChIKey is FKFIKHKTIKWGRC-SANMLTNESA-N. The full InChI is InChI=1S/C33H40N4O6/c1-22-28-16-24(13-14-29(28)37(36-22)31(39)43-33(5,6)7)25-15-27(18-34-17-25)41-21-26(35-30(38)42-32(2,3)4)20-40-19-23-11-9-8-10-12-23/h8-18,26H,19-21H2,1-7H3,(H,35,38)/t26-/m0/s1.
What are the key properties of tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate?
tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate has a molecular weight of 588.71 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-pyridinyl]indazole-1-carboxylate is sourced from PubChem (CID 59104365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).