tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate

C27H45N3O9 — CID 102224062

IUPACtert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCOc1c(CNC(=O)OC(C)(C)C)c(OC)c(CNC(=O)OC(C)(C)C)c(OC)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O9/c1-25(2,3)37-22(31)28-13-16-19(34-10)17(14-29-23(32)38-26(4,5)6)21(36-12)18(20(16)35-11)15-30-24(33)39-27(7,8)9/h13-15H2,1-12H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyLVXQPKBUNKFERR-UHFFFAOYSA-N
MW555.67 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 102224062) has the molecular formula C27H45N3O9 and a molecular weight of 555.67 g/mol. Its IUPAC name is tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID102224062
Molecular FormulaC27H45N3O9
Molecular Weight555.67 g/mol
Exact Mass555.32
IUPAC Nametert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCOc1c(CNC(=O)OC(C)(C)C)c(OC)c(CNC(=O)OC(C)(C)C)c(OC)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C27H45N3O9/c1-25(2,3)37-22(31)28-13-16-19(34-10)17(14-29-23(32)38-26(4,5)6)21(36-12)18(20(16)35-11)15-30-24(33)39-27(7,8)9/h13-15H2,1-12H3,(H,28,31)(H,29,32)(H,30,33)
InChIKeyLVXQPKBUNKFERR-UHFFFAOYSA-N
XLogP4.79
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
methoxy(methyl)azanide;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 131738289
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
CID 166459712
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[(1-methyl-3-oxo-2H-isoquinolin-4-yl)methyl]carbamate
CID 118101370
tert-butyl N-[(2-methoxy-1,2-dihydropyridin-5-yl)methyl]carbamate
CID 143898441
tert-butyl N-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl]carbamate
CID 23404363
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate
CID 154502422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 102224062) is tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate is COc1c(CNC(=O)OC(C)(C)C)c(OC)c(CNC(=O)OC(C)(C)C)c(OC)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is LVXQPKBUNKFERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O9/c1-25(2,3)37-22(31)28-13-16-19(34-10)17(14-29-23(32)38-26(4,5)6)21(36-12)18(20(16)35-11)15-30-24(33)39-27(7,8)9/h13-15H2,1-12H3,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 555.67 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 102224062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).