N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide

C31H28Cl2N4O3 — CID 139300955

IUPACN-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
SMILESCC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)NC(Cc3ccc(C#N)cc3)C(N)=O)c2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C31H28Cl2N4O3/c1-31(2,22-8-10-23(32)11-9-22)36-18-24-12-14-28(40-24)21-7-13-26(33)25(16-21)30(39)37-27(29(35)38)15-19-3-5-20(17-34)6-4-19/h3-14,16,27,36H,15,18H2,1-2H3,(H2,35,38)(H,37,39)
InChIKeyDZWTVHSBXOVCGZ-UHFFFAOYSA-N
MW575.50 g/mol
LogP5.98
Rot. Bonds10

About N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide

N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide (PubChem CID 139300955) has the molecular formula C31H28Cl2N4O3 and a molecular weight of 575.50 g/mol. Its IUPAC name is N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
PubChem CID139300955
Molecular FormulaC31H28Cl2N4O3
Molecular Weight575.50 g/mol
Exact Mass574.15
IUPAC NameN-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
SMILESCC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)NC(Cc3ccc(C#N)cc3)C(N)=O)c2)o1)c1ccc(Cl)cc1
InChIInChI=1S/C31H28Cl2N4O3/c1-31(2,22-8-10-23(32)11-9-22)36-18-24-12-14-28(40-24)21-7-13-26(33)25(16-21)30(39)37-27(29(35)38)15-19-3-5-20(17-34)6-4-19/h3-14,16,27,36H,15,18H2,1-2H3,(H2,35,38)(H,37,39)
InChIKeyDZWTVHSBXOVCGZ-UHFFFAOYSA-N
XLogP5.98
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.50
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-oxohexan-2-yl]-5-[5-[[2-(4-methylphenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide
CID 161367955
(2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid
CID 139301284
2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301061
2-chloro-5-[5-[[2-[4-(trifluoromethyl)phenyl]propan-2-ylamino]methyl]furan-2-yl]benzoic acid
CID 129188183
2-chloro-N-[1-(4-cyanophenyl)-2-hydroxyethyl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 146342073
2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196883
2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196889
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 146342077
2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 159111765
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 139300973
N-[(2R)-1-[(4-aminocyclohexyl)amino]-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-4-hydroxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196929
N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301235

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The IUPAC name of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide (CID 139300955) is N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide is CC(C)(NCc1ccc(-c2ccc(Cl)c(C(=O)NC(Cc3ccc(C#N)cc3)C(N)=O)c2)o1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
The InChIKey is DZWTVHSBXOVCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O3/c1-31(2,22-8-10-23(32)11-9-22)36-18-24-12-14-28(40-24)21-7-13-26(33)25(16-21)30(39)37-27(29(35)38)15-19-3-5-20(17-34)6-4-19/h3-14,16,27,36H,15,18H2,1-2H3,(H2,35,38)(H,37,39).
What are the key properties of N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide?
N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide has a molecular weight of 575.50 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl]-2-chloro-5-[5-[[2-(4-chlorophenyl)propan-2-ylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139300955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).