tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate

C38H53BrN4O7 — CID 91329530

IUPACtert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCC1=C(c2ccc(CN(C)C(=O)OC(C)(C)C)cc2)OC(c2nc(Br)cnc2N(C(=O)OCCC(C)(C)C)C(=O)OC(C)(C)C)=CCCC1C
InChIInChI=1S/C38H53BrN4O7/c1-24-14-13-15-28(48-31(25(24)2)27-18-16-26(17-19-27)23-42(12)33(44)49-37(6,7)8)30-32(40-22-29(39)41-30)43(35(46)50-38(9,10)11)34(45)47-21-20-36(3,4)5/h15-19,22,24H,13-14,20-21,23H2,1-12H3
InChIKeyIFSWBJPQPMYWOE-UHFFFAOYSA-N
MW757.77 g/mol
LogP10.14
Rot. Bonds7

About tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate (PubChem CID 91329530) has the molecular formula C38H53BrN4O7 and a molecular weight of 757.77 g/mol. Its IUPAC name is tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate
PubChem CID91329530
Molecular FormulaC38H53BrN4O7
Molecular Weight757.77 g/mol
Exact Mass756.31
IUPAC Nametert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate
SMILESCC1=C(c2ccc(CN(C)C(=O)OC(C)(C)C)cc2)OC(c2nc(Br)cnc2N(C(=O)OCCC(C)(C)C)C(=O)OC(C)(C)C)=CCCC1C
InChIInChI=1S/C38H53BrN4O7/c1-24-14-13-15-28(48-31(25(24)2)27-18-16-26(17-19-27)23-42(12)33(44)49-37(6,7)8)30-32(40-22-29(39)41-30)43(35(46)50-38(9,10)11)34(45)47-21-20-36(3,4)5/h15-19,22,24H,13-14,20-21,23H2,1-12H3
InChIKeyIFSWBJPQPMYWOE-UHFFFAOYSA-N
XLogP10.14
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.77
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate (CID 91329530) is tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate is CC1=C(c2ccc(CN(C)C(=O)OC(C)(C)C)cc2)OC(c2nc(Br)cnc2N(C(=O)OCCC(C)(C)C)C(=O)OC(C)(C)C)=CCCC1C.
What is the InChIKey of tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate?
The InChIKey is IFSWBJPQPMYWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53BrN4O7/c1-24-14-13-15-28(48-31(25(24)2)27-18-16-26(17-19-27)23-42(12)33(44)49-37(6,7)8)30-32(40-22-29(39)41-30)43(35(46)50-38(9,10)11)34(45)47-21-20-36(3,4)5/h15-19,22,24H,13-14,20-21,23H2,1-12H3.
What are the key properties of tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 757.77 g/mol, XLogP of 10.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[8-[6-bromo-3-[3,3-dimethylbutoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-3,4-dimethyl-5,6-dihydro-4H-oxocin-2-yl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 91329530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).