4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid

C33H43N3O6 — CID 19906577

IUPAC4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid
SMILESCCCCC(NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)NC(CC1CCCCC1)C(O)C(=O)O
InChIInChI=1S/C33H43N3O6/c1-2-3-18-26(30(38)35-27(29(37)33(41)42)19-22-12-6-4-7-13-22)34-31(39)28(20-23-14-8-5-9-15-23)36-21-24-16-10-11-17-25(24)32(36)40/h5,8-11,14-17,22,26-29,37H,2-4,6-7,12-13,18-21H2,1H3,(H,34,39)(H,35,38)(H,41,42)
InChIKeyUOTRLVSXQBXLNR-UHFFFAOYSA-N
MW577.72 g/mol
LogP3.83
Rot. Bonds14

About 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid

4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid (PubChem CID 19906577) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid.

Molecular Properties

Compound Name4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid
PubChem CID19906577
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Name4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid
SMILESCCCCC(NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)NC(CC1CCCCC1)C(O)C(=O)O
InChIInChI=1S/C33H43N3O6/c1-2-3-18-26(30(38)35-27(29(37)33(41)42)19-22-12-6-4-7-13-22)34-31(39)28(20-23-14-8-5-9-15-23)36-21-24-16-10-11-17-25(24)32(36)40/h5,8-11,14-17,22,26-29,37H,2-4,6-7,12-13,18-21H2,1H3,(H,34,39)(H,35,38)(H,41,42)
InChIKeyUOTRLVSXQBXLNR-UHFFFAOYSA-N
XLogP3.83
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(R)-4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-2-[(S)-3-methyl-1-((S)-1-methylcarbamoyl-2-phenyl-ethylcarbamoyl)-butylamino]-butyric acid
CID 10436776
(2~{S})-2-[[(2~{S})-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)-3-phenyl-propanoyl]amino]propanoic acid
CID 68304495
4-Cyclohexyl-2-hydroxy-3-{2-[2-(1-oxo-1,3-dihydro-isoindol-2-yl)-3-phenyl-propionylamino]-pentanoylamino}-butyric acid isopropyl ester
CID 15021438
4-Cyclohexyl-2-hydroxy-3-{2-[2-(1-oxo-1,3-dihydro-isoindol-2-yl)-3-phenyl-propionylamino]-hexanoylamino}-butyric acid isopropyl ester
CID 15021442
N-[(1S,2S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy-propylcarbamoyl)-2-methyl-butyl]-4-pyrrolidin-1-ylmethyl-benzamide
CID 44314383
4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(1-oxo-1,3-dihydro-isoindol-2-yl)-3-phenyl-propionylamino]-pentanoylamino}-butyric acid isopropyl ester
CID 44380145
4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(1-oxo-1,3-dihydro-isoindol-2-yl)-3-phenyl-propionylamino]-pentanoylamino}-butyric acid methyl ester
CID 44380170
4-Cyclohexyl-2-hydroxy-3-{4-methyl-2-[2-(2-oxo-pyrrolidin-1-yl)-3-phenyl-propionylamino]-pentanoylamino}-butyric acid isopropyl ester
CID 44380356
(2S,4S,5S)-N-butyl-6-cyclohexyl-5-[[(2S)-2-[[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-hydroxy-2-propan-2-ylhexanamide
CID 44380917
N-[(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]phenylalanine
CID 97077
3-[[2-(1,3-Dioxoisoindol-2-yl)acetyl]amino]-3-(4-methylphenyl)propanoic acid
CID 4832936
US10730832, Example 2
CID 132257791

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid?
The IUPAC name of 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid (CID 19906577) is 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid.
What is the SMILES notation for 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid?
The canonical SMILES for 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid is CCCCC(NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)NC(CC1CCCCC1)C(O)C(=O)O.
What is the InChIKey of 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid?
The InChIKey is UOTRLVSXQBXLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-2-3-18-26(30(38)35-27(29(37)33(41)42)19-22-12-6-4-7-13-22)34-31(39)28(20-23-14-8-5-9-15-23)36-21-24-16-10-11-17-25(24)32(36)40/h5,8-11,14-17,22,26-29,37H,2-4,6-7,12-13,18-21H2,1H3,(H,34,39)(H,35,38)(H,41,42).
What are the key properties of 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid?
4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid has a molecular weight of 577.72 g/mol, XLogP of 3.83, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-hydroxy-3-[2-[[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoylamino]butanoic acid is sourced from PubChem (CID 19906577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).