[(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid

C38H37IN4O5 — CID 69132594

IUPAC[(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@@](Cc5ccccc5)(NC(=O)O)C(C)(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C38H37IN4O5/c1-37(2,3)38(41-36(44)45,20-25-8-6-5-7-9-25)24-48-30-19-31(34(40-21-30)28-16-17-47-23-28)27-12-15-33-32(18-27)35(39)42-43(33)22-26-10-13-29(46-4)14-11-26/h5-19,21,23,41H,20,22,24H2,1-4H3,(H,44,45)/t38-/m1/s1
InChIKeyDEBMNCYJSVLWGR-KXQOOQHDSA-N
MW756.64 g/mol
LogP8.69
Rot. Bonds11

About [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid

[(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 69132594) has the molecular formula C38H37IN4O5 and a molecular weight of 756.64 g/mol. Its IUPAC name is [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID69132594
Molecular FormulaC38H37IN4O5
Molecular Weight756.64 g/mol
Exact Mass756.18
IUPAC Name[(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCOc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@@](Cc5ccccc5)(NC(=O)O)C(C)(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C38H37IN4O5/c1-37(2,3)38(41-36(44)45,20-25-8-6-5-7-9-25)24-48-30-19-31(34(40-21-30)28-16-17-47-23-28)27-12-15-33-32(18-27)35(39)42-43(33)22-26-10-13-29(46-4)14-11-26/h5-19,21,23,41H,20,22,24H2,1-4H3,(H,44,45)/t38-/m1/s1
InChIKeyDEBMNCYJSVLWGR-KXQOOQHDSA-N
XLogP8.69
TPSA111.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.64
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid (CID 69132594) is [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid is COc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@@](Cc5ccccc5)(NC(=O)O)C(C)(C)C)cnc4-c4ccoc4)ccc32)cc1.
What is the InChIKey of [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is DEBMNCYJSVLWGR-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H37IN4O5/c1-37(2,3)38(41-36(44)45,20-25-8-6-5-7-9-25)24-48-30-19-31(34(40-21-30)28-16-17-47-23-28)27-12-15-33-32(18-27)35(39)42-43(33)22-26-10-13-29(46-4)14-11-26/h5-19,21,23,41H,20,22,24H2,1-4H3,(H,44,45)/t38-/m1/s1.
What are the key properties of [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid?
[(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 756.64 g/mol, XLogP of 8.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-benzyl-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69132594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).