bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate

C53H66N2O12 — CID 87667464

IUPACbis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate
SMILESCC(CCNC(=O)OC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)CC(C)(C)CNC(=O)OC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C53H66N2O12/c1-32(28-29-54-47(60)66-41(33-12-20-37(21-13-33)43(56)50(4,5)62)34-14-22-38(23-15-34)44(57)51(6,7)63)30-49(2,3)31-55-48(61)67-42(35-16-24-39(25-17-35)45(58)52(8,9)64)36-18-26-40(27-19-36)46(59)53(10,11)65/h12-27,32,41-42,62-65H,28-31H2,1-11H3,(H,54,60)(H,55,61)
InChIKeyIIIJGGQICOVHIO-UHFFFAOYSA-N
MW923.11 g/mol
LogP8.27
Rot. Bonds21

About bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate

bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate (PubChem CID 87667464) has the molecular formula C53H66N2O12 and a molecular weight of 923.11 g/mol. Its IUPAC name is bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate.

Molecular Properties

Compound Namebis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate
PubChem CID87667464
Molecular FormulaC53H66N2O12
Molecular Weight923.11 g/mol
Exact Mass922.46
IUPAC Namebis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate
SMILESCC(CCNC(=O)OC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)CC(C)(C)CNC(=O)OC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C53H66N2O12/c1-32(28-29-54-47(60)66-41(33-12-20-37(21-13-33)43(56)50(4,5)62)34-14-22-38(23-15-34)44(57)51(6,7)63)30-49(2,3)31-55-48(61)67-42(35-16-24-39(25-17-35)45(58)52(8,9)64)36-18-26-40(27-19-36)46(59)53(10,11)65/h12-27,32,41-42,62-65H,28-31H2,1-11H3,(H,54,60)(H,55,61)
InChIKeyIIIJGGQICOVHIO-UHFFFAOYSA-N
XLogP8.27
TPSA225.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500923.11
LogP ≤ 58.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid
CID 141194071
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate
CID 172751683
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667241
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
1-[4-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]propoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69039598
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
2-[[3,5,5-trimethyl-6-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxycarbonylamino]hexyl]carbamoyloxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677501
[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-phenylmethyl] hypoiodite
CID 143790931

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate?
The IUPAC name of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate (CID 87667464) is bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate.
What is the SMILES notation for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate?
The canonical SMILES for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate is CC(CCNC(=O)OC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)CC(C)(C)CNC(=O)OC(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate?
The InChIKey is IIIJGGQICOVHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N2O12/c1-32(28-29-54-47(60)66-41(33-12-20-37(21-13-33)43(56)50(4,5)62)34-14-22-38(23-15-34)44(57)51(6,7)63)30-49(2,3)31-55-48(61)67-42(35-16-24-39(25-17-35)45(58)52(8,9)64)36-18-26-40(27-19-36)46(59)53(10,11)65/h12-27,32,41-42,62-65H,28-31H2,1-11H3,(H,54,60)(H,55,61).
What are the key properties of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate?
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate has a molecular weight of 923.11 g/mol, XLogP of 8.27, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]-2,2,4-trimethylhexyl]carbamate is sourced from PubChem (CID 87667464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).