N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C28H31Cl2N3O4 — CID 100500082

IUPACN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31Cl2N3O4/c1-18(26(35)31-20-8-3-2-4-9-20)33(17-19-13-14-23(29)24(30)16-19)25(34)12-7-15-32-27(36)21-10-5-6-11-22(21)28(32)37/h5-6,10-11,13-14,16,18,20H,2-4,7-9,12,15,17H2,1H3,(H,31,35)/t18-/m0/s1
InChIKeyCMHHRVRATDETGL-SFHVURJKSA-N
MW544.48 g/mol
LogP5.24
Rot. Bonds9

About N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 100500082) has the molecular formula C28H31Cl2N3O4 and a molecular weight of 544.48 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID100500082
Molecular FormulaC28H31Cl2N3O4
Molecular Weight544.48 g/mol
Exact Mass543.17
IUPAC NameN-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31Cl2N3O4/c1-18(26(35)31-20-8-3-2-4-9-20)33(17-19-13-14-23(29)24(30)16-19)25(34)12-7-15-32-27(36)21-10-5-6-11-22(21)28(32)37/h5-6,10-11,13-14,16,18,20H,2-4,7-9,12,15,17H2,1H3,(H,31,35)/t18-/m0/s1
InChIKeyCMHHRVRATDETGL-SFHVURJKSA-N
XLogP5.24
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132616180
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100569932
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 100589345
(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100500051
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)butanamide
CID 132616176
N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621611
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100500438
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluorophenyl)acetyl]amino]propanamide
CID 100501441
N-cyclohexyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132621608
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 132616163
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]propanamide
CID 132618963
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100500657

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 100500082) is N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is CMHHRVRATDETGL-SFHVURJKSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4/c1-18(26(35)31-20-8-3-2-4-9-20)33(17-19-13-14-23(29)24(30)16-19)25(34)12-7-15-32-27(36)21-10-5-6-11-22(21)28(32)37/h5-6,10-11,13-14,16,18,20H,2-4,7-9,12,15,17H2,1H3,(H,31,35)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 544.48 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 100500082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).