3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea

C34H34Cl2N4O6 — CID 69186154

IUPAC3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(OC)cc(N(C(=O)Nc2ccc3c(c2)CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C3)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C34H34Cl2N4O6/c1-43-27-12-25(13-28(16-27)44-2)40(26-14-29(45-3)17-30(15-26)46-4)34(42)38-24-8-6-21-18-39(19-22(21)9-24)33(41)32(37)10-20-5-7-23(35)11-31(20)36/h5-9,11-17,32H,10,18-19,37H2,1-4H3,(H,38,42)/t32-/m1/s1
InChIKeyBZHYVRQGIKAFTF-JGCGQSQUSA-N
MW665.57 g/mol
LogP6.81
Rot. Bonds10

About 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea

3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea (PubChem CID 69186154) has the molecular formula C34H34Cl2N4O6 and a molecular weight of 665.57 g/mol. Its IUPAC name is 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea.

Molecular Properties

Compound Name3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
PubChem CID69186154
Molecular FormulaC34H34Cl2N4O6
Molecular Weight665.57 g/mol
Exact Mass664.19
IUPAC Name3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
SMILESCOc1cc(OC)cc(N(C(=O)Nc2ccc3c(c2)CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C3)c2cc(OC)cc(OC)c2)c1
InChIInChI=1S/C34H34Cl2N4O6/c1-43-27-12-25(13-28(16-27)44-2)40(26-14-29(45-3)17-30(15-26)46-4)34(42)38-24-8-6-21-18-39(19-22(21)9-24)33(41)32(37)10-20-5-7-23(35)11-31(20)36/h5-9,11-17,32H,10,18-19,37H2,1-4H3,(H,38,42)/t32-/m1/s1
InChIKeyBZHYVRQGIKAFTF-JGCGQSQUSA-N
XLogP6.81
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.57
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-4-(dimethylamino)benzamide
CID 69193170
CID 87746669
CID 87746669
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
CID 164907224
N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
CID 69193312
2-acetamido-N-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(1H-indol-3-yl)propanamide
CID 150044385
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 172852940
3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
CID 69193873

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea?
The IUPAC name of 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea (CID 69186154) is 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea.
What is the SMILES notation for 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea?
The canonical SMILES for 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea is COc1cc(OC)cc(N(C(=O)Nc2ccc3c(c2)CN(C(=O)[C@H](N)Cc2ccc(Cl)cc2Cl)C3)c2cc(OC)cc(OC)c2)c1.
What is the InChIKey of 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea?
The InChIKey is BZHYVRQGIKAFTF-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H34Cl2N4O6/c1-43-27-12-25(13-28(16-27)44-2)40(26-14-29(45-3)17-30(15-26)46-4)34(42)38-24-8-6-21-18-39(19-22(21)9-24)33(41)32(37)10-20-5-7-23(35)11-31(20)36/h5-9,11-17,32H,10,18-19,37H2,1-4H3,(H,38,42)/t32-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea?
3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea has a molecular weight of 665.57 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea is sourced from PubChem (CID 69186154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).