(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione

C30H31NO3 — CID 100924541

IUPAC(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@](C)(Cc2ccccc2)OC(=O)[C@]1(C)C/C=C/c1ccccc1
InChIInChI=1S/C30H31NO3/c1-23(26-19-11-6-12-20-26)31-27(32)30(3,22-25-16-9-5-10-17-25)34-28(33)29(31,2)21-13-18-24-14-7-4-8-15-24/h4-20,23H,21-22H2,1-3H3/b18-13+/t23-,29+,30+/m1/s1
InChIKeyKZUIZGJQOPVUKK-GHGQKPODSA-N
MW453.58 g/mol
LogP6.00
Rot. Bonds7

About (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione

(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione (PubChem CID 100924541) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione
PubChem CID100924541
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@](C)(Cc2ccccc2)OC(=O)[C@]1(C)C/C=C/c1ccccc1
InChIInChI=1S/C30H31NO3/c1-23(26-19-11-6-12-20-26)31-27(32)30(3,22-25-16-9-5-10-17-25)34-28(33)29(31,2)21-13-18-24-14-7-4-8-15-24/h4-20,23H,21-22H2,1-3H3/b18-13+/t23-,29+,30+/m1/s1
InChIKeyKZUIZGJQOPVUKK-GHGQKPODSA-N
XLogP6.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione 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

(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione
CID 100919774
(3S)-3-[(1R)-1-hydroxyethyl]-3-[(E)-3-phenylprop-2-enyl]oxolan-2-one
CID 101174341
(1R)-1-benzyl-3-methyl-1-[(E)-3-phenylprop-2-enyl]naphthalen-2-one
CID 134957573
5-benzyl-5-methyl-3-phenyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 13045960
(3S)-3-benzyl-7-methoxy-3-[(E)-3-phenylprop-2-enyl]-1-benzofuran-2-one
CID 134946999
(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
CID 11630460
3-benzyl-3-[(2-methylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741224
4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one
CID 45276563
[(E,2R)-5-phenylpent-4-en-2-yl]benzene
CID 102293607
(5R)-5-benzyl-5-(1,3-dihydroisoindole-2-carbonyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidine-2,4-dione
CID 71550119
(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
(3S,6S)-3,6-dibenzyl-1,4-bis[(1S)-1-phenylethyl]piperazine-2,5-dione
CID 11730822

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione?
The IUPAC name of (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione (CID 100924541) is (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione?
The canonical SMILES for (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione is C[C@H](c1ccccc1)N1C(=O)[C@](C)(Cc2ccccc2)OC(=O)[C@]1(C)C/C=C/c1ccccc1.
What is the InChIKey of (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione?
The InChIKey is KZUIZGJQOPVUKK-GHGQKPODSA-N. The full InChI is InChI=1S/C30H31NO3/c1-23(26-19-11-6-12-20-26)31-27(32)30(3,22-25-16-9-5-10-17-25)34-28(33)29(31,2)21-13-18-24-14-7-4-8-15-24/h4-20,23H,21-22H2,1-3H3/b18-13+/t23-,29+,30+/m1/s1.
What are the key properties of (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione?
(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione has a molecular weight of 453.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione is sourced from PubChem (CID 100924541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).