benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C42H52N2O8 — CID 68612480

IUPACbenzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C42H52N2O8/c1-41(2,3)51-33-21-17-29(18-22-33)25-35(43-39(47)49-27-31-13-9-7-10-14-31)37(45)38(46)36(44-40(48)50-28-32-15-11-8-12-16-32)26-30-19-23-34(24-20-30)52-42(4,5)6/h7-24,35-38,45-46H,25-28H2,1-6H3,(H,43,47)(H,44,48)
InChIKeyPJYYEFOMSPHBKL-UHFFFAOYSA-N
MW712.88 g/mol
LogP7.14
Rot. Bonds15

About benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 68612480) has the molecular formula C42H52N2O8 and a molecular weight of 712.88 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID68612480
Molecular FormulaC42H52N2O8
Molecular Weight712.88 g/mol
Exact Mass712.37
IUPAC Namebenzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C42H52N2O8/c1-41(2,3)51-33-21-17-29(18-22-33)25-35(43-39(47)49-27-31-13-9-7-10-14-31)37(45)38(46)36(44-40(48)50-28-32-15-11-8-12-16-32)26-30-19-23-34(24-20-30)52-42(4,5)6/h7-24,35-38,45-46H,25-28H2,1-6H3,(H,43,47)(H,44,48)
InChIKeyPJYYEFOMSPHBKL-UHFFFAOYSA-N
XLogP7.14
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 68612480) is benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is CC(C)(C)Oc1ccc(CC(NC(=O)OCc2ccccc2)C(O)C(O)C(Cc2ccc(OC(C)(C)C)cc2)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is PJYYEFOMSPHBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O8/c1-41(2,3)51-33-21-17-29(18-22-33)25-35(43-39(47)49-27-31-13-9-7-10-14-31)37(45)38(46)36(44-40(48)50-28-32-15-11-8-12-16-32)26-30-19-23-34(24-20-30)52-42(4,5)6/h7-24,35-38,45-46H,25-28H2,1-6H3,(H,43,47)(H,44,48).
What are the key properties of benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 712.88 g/mol, XLogP of 7.14, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-1,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 68612480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).