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

C38H42N4O5 — CID 58941551

IUPACtert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C38H42N4O5/c1-25-31-21-28(18-19-33(31)42(41-25)36(44)47-38(5,6)7)32-22-30(23-39-34(32)27-16-12-9-13-17-27)45-24-29(20-26-14-10-8-11-15-26)40-35(43)46-37(2,3)4/h8-19,21-23,29H,20,24H2,1-7H3,(H,40,43)/t29-/m0/s1
InChIKeyFAUGCNTZXLEZOG-LJAQVGFWSA-N
MW634.78 g/mol
LogP8.37
Rot. Bonds8

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

tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate (PubChem CID 58941551) has the molecular formula C38H42N4O5 and a molecular weight of 634.78 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate
PubChem CID58941551
Molecular FormulaC38H42N4O5
Molecular Weight634.78 g/mol
Exact Mass634.32
IUPAC Nametert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12
InChIInChI=1S/C38H42N4O5/c1-25-31-21-28(18-19-33(31)42(41-25)36(44)47-38(5,6)7)32-22-30(23-39-34(32)27-16-12-9-13-17-27)45-24-29(20-26-14-10-8-11-15-26)40-35(43)46-37(2,3)4/h8-19,21-23,29H,20,24H2,1-7H3,(H,40,43)/t29-/m0/s1
InChIKeyFAUGCNTZXLEZOG-LJAQVGFWSA-N
XLogP8.37
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate (CID 58941551) is tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-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-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12.
What is the InChIKey of tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate?
The InChIKey is FAUGCNTZXLEZOG-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H42N4O5/c1-25-31-21-28(18-19-33(31)42(41-25)36(44)47-38(5,6)7)32-22-30(23-39-34(32)27-16-12-9-13-17-27)45-24-29(20-26-14-10-8-11-15-26)40-35(43)46-37(2,3)4/h8-19,21-23,29H,20,24H2,1-7H3,(H,40,43)/t29-/m0/s1.
What are the key properties of tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate?
tert-butyl 3-methyl-5-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate has a molecular weight of 634.78 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenylpropoxy]-2-phenyl-3-pyridinyl]indazole-1-carboxylate is sourced from PubChem (CID 58941551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).