2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide

C35H42Cl2N4O6 — CID 22958076

IUPAC2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(O)C(O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C35H42Cl2N4O6/c1-20(2)16-29(33(38)45)41-34(46)21(3)39-35(47)32(44)31(43)28(18-22-14-15-26(36)27(37)17-22)40-30(42)19-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,17,20-21,25,28-29,31-32,43-44H,16,18-19H2,1-3H3,(H2,38,45)(H,39,47)(H,40,42)(H,41,46)
InChIKeyJIXGPFHNQKTONZ-UHFFFAOYSA-N
MW685.65 g/mol
LogP3.49
Rot. Bonds16

About 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide

2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide (PubChem CID 22958076) has the molecular formula C35H42Cl2N4O6 and a molecular weight of 685.65 g/mol. Its IUPAC name is 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide.

Molecular Properties

Compound Name2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide
PubChem CID22958076
Molecular FormulaC35H42Cl2N4O6
Molecular Weight685.65 g/mol
Exact Mass684.25
IUPAC Name2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(O)C(O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
InChIInChI=1S/C35H42Cl2N4O6/c1-20(2)16-29(33(38)45)41-34(46)21(3)39-35(47)32(44)31(43)28(18-22-14-15-26(36)27(37)17-22)40-30(42)19-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,17,20-21,25,28-29,31-32,43-44H,16,18-19H2,1-3H3,(H2,38,45)(H,39,47)(H,40,42)(H,41,46)
InChIKeyJIXGPFHNQKTONZ-UHFFFAOYSA-N
XLogP3.49
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.65
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[5-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-(4-chlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-(2-phenylethyl)carbamate
CID 20709697
N-[1-(3,4-dichlorophenyl)-3-hydroxy-5-piperazin-1-ylpentan-2-yl]-3,3-diphenylpropanamide
CID 59941373
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 57205631
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 129136747
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-(3,3-diphenylpropanoylamino)-N-[3-[[3-[[(2S)-2-(3,3-diphenylpropanoylamino)-4-methylpentanoyl]amino]phenyl]-hydroxymethyl]phenyl]-4-methylpentanamide
CID 101214031
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5,5-diphenylpentanoyl]amino]-4-methylpentanoic acid
CID 51356563
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-chlorobenzamide
CID 45278106
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide?
The IUPAC name of 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide (CID 22958076) is 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide.
What is the SMILES notation for 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide?
The canonical SMILES for 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide is CC(C)CC(NC(=O)C(C)NC(=O)C(O)C(O)C(Cc1ccc(Cl)c(Cl)c1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O.
What is the InChIKey of 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide?
The InChIKey is JIXGPFHNQKTONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N4O6/c1-20(2)16-29(33(38)45)41-34(46)21(3)39-35(47)32(44)31(43)28(18-22-14-15-26(36)27(37)17-22)40-30(42)19-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,17,20-21,25,28-29,31-32,43-44H,16,18-19H2,1-3H3,(H2,38,45)(H,39,47)(H,40,42)(H,41,46).
What are the key properties of 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide?
2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide has a molecular weight of 685.65 g/mol, XLogP of 3.49, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(3,4-dichlorophenyl)-4-(3,3-diphenylpropanoylamino)-2,3-dihydroxypentanoyl]amino]propanoylamino]-4-methylpentanamide is sourced from PubChem (CID 22958076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).