1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea

C31H28Cl2N4O2 — CID 69238165

IUPAC1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1NC(=O)Nc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C31H28Cl2N4O2/c32-24-14-13-22(27(33)18-24)17-28(34)30(38)37-19-23-10-4-5-12-26(23)29(37)36-31(39)35-25-11-6-9-21(16-25)15-20-7-2-1-3-8-20/h1-14,16,18,28-29H,15,17,19,34H2,(H2,35,36,39)/t28-,29?/m1/s1
InChIKeyMPDQLTYLDWPOGZ-FICMROCWSA-N
MW559.50 g/mol
LogP6.32
Rot. Bonds7

About 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea

1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea (PubChem CID 69238165) has the molecular formula C31H28Cl2N4O2 and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea.

Molecular Properties

Compound Name1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea
PubChem CID69238165
Molecular FormulaC31H28Cl2N4O2
Molecular Weight559.50 g/mol
Exact Mass558.16
IUPAC Name1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1NC(=O)Nc1cccc(Cc2ccccc2)c1
InChIInChI=1S/C31H28Cl2N4O2/c32-24-14-13-22(27(33)18-24)17-28(34)30(38)37-19-23-10-4-5-12-26(23)29(37)36-31(39)35-25-11-6-9-21(16-25)15-20-7-2-1-3-8-20/h1-14,16,18,28-29H,15,17,19,34H2,(H2,35,36,39)/t28-,29?/m1/s1
InChIKeyMPDQLTYLDWPOGZ-FICMROCWSA-N
XLogP6.32
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.50
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69182106
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
(2S,4S)-1-[(2S)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 171349502
2-amino-3-(2,4-dichlorophenyl)-1-(3-propan-2-ylazetidin-1-yl)propan-1-one
CID 164907228
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 159050555
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
CID 69193170
1-[(2R)-2-amino-3-phenylpropyl]-3-(3-chlorophenyl)urea
CID 131851120
2-amino-1-[4-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-3-(2-methylpropyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69169129
3-[4-(3-acetylphenyl)-2-chlorophenyl]-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69237295

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea?
The IUPAC name of 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea (CID 69238165) is 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea.
What is the SMILES notation for 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea?
The canonical SMILES for 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea is N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1NC(=O)Nc1cccc(Cc2ccccc2)c1.
What is the InChIKey of 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea?
The InChIKey is MPDQLTYLDWPOGZ-FICMROCWSA-N. The full InChI is InChI=1S/C31H28Cl2N4O2/c32-24-14-13-22(27(33)18-24)17-28(34)30(38)37-19-23-10-4-5-12-26(23)29(37)36-31(39)35-25-11-6-9-21(16-25)15-20-7-2-1-3-8-20/h1-14,16,18,28-29H,15,17,19,34H2,(H2,35,36,39)/t28-,29?/m1/s1.
What are the key properties of 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea?
1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea has a molecular weight of 559.50 g/mol, XLogP of 6.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-1-yl]-3-(3-benzylphenyl)urea is sourced from PubChem (CID 69238165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).