tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate

C38H37IN4O5 — CID 58941539

IUPACtert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C38H37IN4O5/c1-38(2,3)48-37(44)41-29(18-25-8-6-5-7-9-25)24-47-31-20-32(35(40-21-31)28-16-17-46-23-28)27-12-15-34-33(19-27)36(39)42-43(34)22-26-10-13-30(45-4)14-11-26/h5-17,19-21,23,29H,18,22,24H2,1-4H3,(H,41,44)/t29-/m0/s1
InChIKeySGOMRZFELQUCCG-LJAQVGFWSA-N
MW756.64 g/mol
LogP8.53
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (PubChem CID 58941539) has the molecular formula C38H37IN4O5 and a molecular weight of 756.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
PubChem CID58941539
Molecular FormulaC38H37IN4O5
Molecular Weight756.64 g/mol
Exact Mass756.18
IUPAC Nametert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate
SMILESCOc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1
InChIInChI=1S/C38H37IN4O5/c1-38(2,3)48-37(44)41-29(18-25-8-6-5-7-9-25)24-47-31-20-32(35(40-21-31)28-16-17-46-23-28)27-12-15-34-33(19-27)36(39)42-43(34)22-26-10-13-30(45-4)14-11-26/h5-17,19-21,23,29H,18,22,24H2,1-4H3,(H,41,44)/t29-/m0/s1
InChIKeySGOMRZFELQUCCG-LJAQVGFWSA-N
XLogP8.53
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.64
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate (CID 58941539) is tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is COc1ccc(Cn2nc(I)c3cc(-c4cc(OC[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cnc4-c4ccoc4)ccc32)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
The InChIKey is SGOMRZFELQUCCG-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H37IN4O5/c1-38(2,3)48-37(44)41-29(18-25-8-6-5-7-9-25)24-47-31-20-32(35(40-21-31)28-16-17-46-23-28)27-12-15-34-33(19-27)36(39)42-43(34)22-26-10-13-30(45-4)14-11-26/h5-17,19-21,23,29H,18,22,24H2,1-4H3,(H,41,44)/t29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate has a molecular weight of 756.64 g/mol, XLogP of 8.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[6-(furan-3-yl)-5-[3-iodo-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-3-pyridinyl]oxy]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 58941539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).