tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate

C32H47N3O6 — CID 11071873

IUPACtert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCN1C(=O)c2ccccc2C1=O)C(=O)NC(C(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C32H47N3O6/c1-31(2,3)26(28(38)33-22-15-8-7-9-16-22)34-27(37)21(20-25(36)41-32(4,5)6)14-12-13-19-35-29(39)23-17-10-11-18-24(23)30(35)40/h10-11,17-18,21-22,26H,7-9,12-16,19-20H2,1-6H3,(H,33,38)(H,34,37)
InChIKeyKISWIJDMEBBLHH-UHFFFAOYSA-N
MW569.74 g/mol
LogP4.78
Rot. Bonds11

About tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate

tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate (PubChem CID 11071873) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate
PubChem CID11071873
Molecular FormulaC32H47N3O6
Molecular Weight569.74 g/mol
Exact Mass569.35
IUPAC Nametert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCN1C(=O)c2ccccc2C1=O)C(=O)NC(C(=O)NC1CCCCC1)C(C)(C)C
InChIInChI=1S/C32H47N3O6/c1-31(2,3)26(28(38)33-22-15-8-7-9-16-22)34-27(37)21(20-25(36)41-32(4,5)6)14-12-13-19-35-29(39)23-17-10-11-18-24(23)30(35)40/h10-11,17-18,21-22,26H,7-9,12-16,19-20H2,1-6H3,(H,33,38)(H,34,37)
InChIKeyKISWIJDMEBBLHH-UHFFFAOYSA-N
XLogP4.78
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.74
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate 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

3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
tert-butyl 3-[[(2S)-1-(9H-fluoren-9-ylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoate
CID 100918827
phenyl 4-[(2S)-2-[[(2R)-2-(cyclopentylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoyl]piperazine-1-carboxylate
CID 58893013
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7242381
benzyl N-[2-benzyl-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamate
CID 54149596
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
CID 54209894
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
CID 11038657
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132616180
[1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 6487553
[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7435757
2-[4-(cyclopentylamino)butyl]isoindole-1,3-dione
CID 119156682

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate?
The IUPAC name of tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate (CID 11071873) is tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate?
The canonical SMILES for tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate is CC(C)(C)OC(=O)CC(CCCCN1C(=O)c2ccccc2C1=O)C(=O)NC(C(=O)NC1CCCCC1)C(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate?
The InChIKey is KISWIJDMEBBLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-31(2,3)26(28(38)33-22-15-8-7-9-16-22)34-27(37)21(20-25(36)41-32(4,5)6)14-12-13-19-35-29(39)23-17-10-11-18-24(23)30(35)40/h10-11,17-18,21-22,26H,7-9,12-16,19-20H2,1-6H3,(H,33,38)(H,34,37).
What are the key properties of tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate?
tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate has a molecular weight of 569.74 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-(cyclohexylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-7-(1,3-dioxoisoindol-2-yl)heptanoate is sourced from PubChem (CID 11071873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).