benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate

C30H36BFN4O6 — CID 10076893

IUPACbenzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C30H36BFN4O6/c1-19(2)25(31-41-29(3,4)30(5,6)42-31)35-24(37)17-36-26(21-12-14-22(32)15-13-21)33-16-23(27(36)38)34-28(39)40-18-20-10-8-7-9-11-20/h7-16,19,25H,17-18H2,1-6H3,(H,34,39)(H,35,37)
InChIKeyFELKBBCGIFSEIW-UHFFFAOYSA-N
MW578.45 g/mol
LogP4.57
Rot. Bonds9

About benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate

benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate (PubChem CID 10076893) has the molecular formula C30H36BFN4O6 and a molecular weight of 578.45 g/mol. Its IUPAC name is benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
PubChem CID10076893
Molecular FormulaC30H36BFN4O6
Molecular Weight578.45 g/mol
Exact Mass578.27
IUPAC Namebenzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C30H36BFN4O6/c1-19(2)25(31-41-29(3,4)30(5,6)42-31)35-24(37)17-36-26(21-12-14-22(32)15-13-21)33-16-23(27(36)38)34-28(39)40-18-20-10-8-7-9-11-20/h7-16,19,25H,17-18H2,1-6H3,(H,34,39)(H,35,37)
InChIKeyFELKBBCGIFSEIW-UHFFFAOYSA-N
XLogP4.57
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
The IUPAC name of benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate (CID 10076893) is benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
The canonical SMILES for benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccc(F)cc2)ncc(NC(=O)OCc2ccccc2)c1=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
The InChIKey is FELKBBCGIFSEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BFN4O6/c1-19(2)25(31-41-29(3,4)30(5,6)42-31)35-24(37)17-36-26(21-12-14-22(32)15-13-21)33-16-23(27(36)38)34-28(39)40-18-20-10-8-7-9-11-20/h7-16,19,25H,17-18H2,1-6H3,(H,34,39)(H,35,37).
What are the key properties of benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate has a molecular weight of 578.45 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-fluorophenyl)-1-[2-[[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 10076893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).