(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate

C38H60N2O6 — CID 100920458

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)c1cc(COC(=O)NCCCCCCNC(=O)OCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H60N2O6/c1-35(2,3)27-19-25(20-28(31(27)41)36(4,5)6)23-45-33(43)39-17-15-13-14-16-18-40-34(44)46-24-26-21-29(37(7,8)9)32(42)30(22-26)38(10,11)12/h19-22,41-42H,13-18,23-24H2,1-12H3,(H,39,43)(H,40,44)
InChIKeyPHSVWLDDGMEFFF-UHFFFAOYSA-N
MW640.91 g/mol
LogP9.00
Rot. Bonds11

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate

(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate (PubChem CID 100920458) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
PubChem CID100920458
Molecular FormulaC38H60N2O6
Molecular Weight640.91 g/mol
Exact Mass640.45
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate
SMILESCC(C)(C)c1cc(COC(=O)NCCCCCCNC(=O)OCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H60N2O6/c1-35(2,3)27-19-25(20-28(31(27)41)36(4,5)6)23-45-33(43)39-17-15-13-14-16-18-40-34(44)46-24-26-21-29(37(7,8)9)32(42)30(22-26)38(10,11)12/h19-22,41-42H,13-18,23-24H2,1-12H3,(H,39,43)(H,40,44)
InChIKeyPHSVWLDDGMEFFF-UHFFFAOYSA-N
XLogP9.00
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(4-benzoyl-3-hydroxyphenoxy)carbonylamino]hexyl]carbamate
CID 100921176
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]-2-hydrazinyl-2-oxoacetamide
CID 21277505
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hexylpropanamide
CID 19991674
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199521
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
O-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] ethanethioate
CID 87143193

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate (CID 100920458) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate is CC(C)(C)c1cc(COC(=O)NCCCCCCNC(=O)OCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate?
The InChIKey is PHSVWLDDGMEFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-35(2,3)27-19-25(20-28(31(27)41)36(4,5)6)23-45-33(43)39-17-15-13-14-16-18-40-34(44)46-24-26-21-29(37(7,8)9)32(42)30(22-26)38(10,11)12/h19-22,41-42H,13-18,23-24H2,1-12H3,(H,39,43)(H,40,44).
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate has a molecular weight of 640.91 g/mol, XLogP of 9.00, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl N-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 100920458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).