[4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate

C32H31N3O6 — CID 71085684

IUPAC[4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
SMILESO=C(Cc1ccccc1)Nc1ccc(CCOC(=O)Nc2ccc(COC(=O)Nc3ccc(CO)cc3)cc2)cc1
InChIInChI=1S/C32H31N3O6/c36-21-25-8-14-28(15-9-25)35-32(39)41-22-26-10-16-29(17-11-26)34-31(38)40-19-18-23-6-12-27(13-7-23)33-30(37)20-24-4-2-1-3-5-24/h1-17,36H,18-22H2,(H,33,37)(H,34,38)(H,35,39)
InChIKeyODOCOXZNQNLGDN-UHFFFAOYSA-N
MW553.62 g/mol
LogP5.90
Rot. Bonds11

About [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate

[4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate (PubChem CID 71085684) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Name[4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
PubChem CID71085684
Molecular FormulaC32H31N3O6
Molecular Weight553.62 g/mol
Exact Mass553.22
IUPAC Name[4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
SMILESO=C(Cc1ccccc1)Nc1ccc(CCOC(=O)Nc2ccc(COC(=O)Nc3ccc(CO)cc3)cc2)cc1
InChIInChI=1S/C32H31N3O6/c36-21-25-8-14-28(15-9-25)35-32(39)41-22-26-10-16-29(17-11-26)34-31(38)40-19-18-23-6-12-27(13-7-23)33-30(37)20-24-4-2-1-3-5-24/h1-17,36H,18-22H2,(H,33,37)(H,34,38)(H,35,39)
InChIKeyODOCOXZNQNLGDN-UHFFFAOYSA-N
XLogP5.90
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-[2-(2,2-dimethylpropanoylamino)-2-oxoethyl]phenyl]carbamate
CID 67901820
N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyacetamide
CID 64795067
2-phenylethyl N-(4-sulfamoylphenyl)carbamate
CID 127525088
N-[4-(2-bromoethyl)phenyl]-2-phenylacetamide
CID 114310172
2-phenyl-N-(4-propylphenyl)acetamide
CID 126501660
(2,5-dihydroxypyrrol-1-yl) 2-[4-(phenylmethoxycarbonylamino)phenyl]acetate
CID 90878567
2-(4-aminophenyl)ethyl N-[4-(2-hydroxyethyl)phenyl]carbamate
CID 177396001
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 161029288

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate (CID 71085684) is [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate is O=C(Cc1ccccc1)Nc1ccc(CCOC(=O)Nc2ccc(COC(=O)Nc3ccc(CO)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate?
The InChIKey is ODOCOXZNQNLGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6/c36-21-25-8-14-28(15-9-25)35-32(39)41-22-26-10-16-29(17-11-26)34-31(38)40-19-18-23-6-12-27(13-7-23)33-30(37)20-24-4-2-1-3-5-24/h1-17,36H,18-22H2,(H,33,37)(H,34,38)(H,35,39).
What are the key properties of [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate?
[4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate has a molecular weight of 553.62 g/mol, XLogP of 5.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2-phenylacetyl)amino]phenyl]ethoxycarbonylamino]phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 71085684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).