tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate

C34H36FI2N3O5 — CID 142079156

IUPACtert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3I)c(=O)n(C[C@H](Cc3ccccc3)N(C)C(=O)OC(C)(C)C)c2=O)c1I
InChIInChI=1S/C34H36FI2N3O5/c1-21-29(24-14-10-17-28(44-6)30(24)37)31(41)40(32(42)39(21)20-25-26(35)15-11-16-27(25)36)19-23(18-22-12-8-7-9-13-22)38(5)33(43)45-34(2,3)4/h7-17,23H,18-20H2,1-6H3/t23-/m0/s1
InChIKeyFYWOABOUCMYJEB-QHCPKHFHSA-N
MW839.48 g/mol
LogP6.87
Rot. Bonds9

About tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate (PubChem CID 142079156) has the molecular formula C34H36FI2N3O5 and a molecular weight of 839.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate
PubChem CID142079156
Molecular FormulaC34H36FI2N3O5
Molecular Weight839.48 g/mol
Exact Mass839.07
IUPAC Nametert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate
SMILESCOc1cccc(-c2c(C)n(Cc3c(F)cccc3I)c(=O)n(C[C@H](Cc3ccccc3)N(C)C(=O)OC(C)(C)C)c2=O)c1I
InChIInChI=1S/C34H36FI2N3O5/c1-21-29(24-14-10-17-28(44-6)30(24)37)31(41)40(32(42)39(21)20-25-26(35)15-11-16-27(25)36)19-23(18-22-12-8-7-9-13-22)38(5)33(43)45-34(2,3)4/h7-17,23H,18-20H2,1-6H3/t23-/m0/s1
InChIKeyFYWOABOUCMYJEB-QHCPKHFHSA-N
XLogP6.87
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.48
LogP ≤ 56.87
H-Bond Donors ≤ 50
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 tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate (CID 142079156) is tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate is COc1cccc(-c2c(C)n(Cc3c(F)cccc3I)c(=O)n(C[C@H](Cc3ccccc3)N(C)C(=O)OC(C)(C)C)c2=O)c1I.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate?
The InChIKey is FYWOABOUCMYJEB-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H36FI2N3O5/c1-21-29(24-14-10-17-28(44-6)30(24)37)31(41)40(32(42)39(21)20-25-26(35)15-11-16-27(25)36)19-23(18-22-12-8-7-9-13-22)38(5)33(43)45-34(2,3)4/h7-17,23H,18-20H2,1-6H3/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate has a molecular weight of 839.48 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[(2-fluoro-6-iodophenyl)methyl]-5-(2-iodo-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-3-phenylpropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 142079156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).