methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate

C30H38N2O3 — CID 98426562

IUPACmethyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate
SMILESCCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1
InChIInChI=1S/C30H38N2O3/c1-4-23-14-8-9-15-24(23)27(20-28(33)35-3)31-29-25-16-10-11-17-26(25)30(34)32(29)21(2)18-19-22-12-6-5-7-13-22/h5-9,12-15,21,27,29,31H,4,10-11,16-20H2,1-3H3/t21-,27+,29+/m1/s1
InChIKeyAAQWUXAIKSJXNF-LJQNWDROSA-N
MW474.65 g/mol
LogP5.50
Rot. Bonds10

About methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate

methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate (PubChem CID 98426562) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate
PubChem CID98426562
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Namemethyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate
SMILESCCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1
InChIInChI=1S/C30H38N2O3/c1-4-23-14-8-9-15-24(23)27(20-28(33)35-3)31-29-25-16-10-11-17-26(25)30(34)32(29)21(2)18-19-22-12-6-5-7-13-22/h5-9,12-15,21,27,29,31H,4,10-11,16-20H2,1-3H3/t21-,27+,29+/m1/s1
InChIKeyAAQWUXAIKSJXNF-LJQNWDROSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate with MolForge

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Related Compounds

(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 28685790
(2R)-2-anilino-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40897302
2-methoxy-3,4-dimethyl-1-(4-phenylbutan-2-yl)-2H-pyrrol-5-one
CID 25246567
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
(3S)-3-anilino-2-[(2S)-4-phenylbutan-2-yl]-3H-isoindol-1-one
CID 40897479
(2S)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 28587550
(2R)-2-(butylamino)-3,4-dimethyl-1-[(2R)-4-phenylbutan-2-yl]-2H-pyrrol-5-one
CID 40951013
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
CID 101233884
(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
(3R)-2-benzyl-3-propan-2-yloxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40884554

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate (CID 98426562) is methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate is CCc1ccccc1[C@H](CC(=O)OC)N[C@@H]1C2=C(CCCC2)C(=O)N1[C@H](C)CCc1ccccc1.
What is the InChIKey of methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate?
The InChIKey is AAQWUXAIKSJXNF-LJQNWDROSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-4-23-14-8-9-15-24(23)27(20-28(33)35-3)31-29-25-16-10-11-17-26(25)30(34)32(29)21(2)18-19-22-12-6-5-7-13-22/h5-9,12-15,21,27,29,31H,4,10-11,16-20H2,1-3H3/t21-,27+,29+/m1/s1.
What are the key properties of methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate?
methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate has a molecular weight of 474.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-ethylphenyl)-3-[[(1S)-3-oxo-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1H-isoindol-1-yl]amino]propanoate is sourced from PubChem (CID 98426562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).