(2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione

C37H40N2O2 — CID 67726087

IUPAC(2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione
SMILESCC(C)(C)C(=O)C(=CC(=O)[C@H](C(N)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H40N2O2/c1-37(2,3)36(41)32(24-28-16-8-4-9-17-28)25-33(40)35(34(38)31-22-14-7-15-23-31)39(26-29-18-10-5-11-19-29)27-30-20-12-6-13-21-30/h4-23,25,34-35H,24,26-27,38H2,1-3H3/t34?,35-/m1/s1
InChIKeySEIJPKKYRMDMJA-ICBMVRCQSA-N
MW544.74 g/mol
LogP7.11
Rot. Bonds12

About (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione

(2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione (PubChem CID 67726087) has the molecular formula C37H40N2O2 and a molecular weight of 544.74 g/mol. Its IUPAC name is (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione.

Molecular Properties

Compound Name(2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione
PubChem CID67726087
Molecular FormulaC37H40N2O2
Molecular Weight544.74 g/mol
Exact Mass544.31
IUPAC Name(2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione
SMILESCC(C)(C)C(=O)C(=CC(=O)[C@H](C(N)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H40N2O2/c1-37(2,3)36(41)32(24-28-16-8-4-9-17-28)25-33(40)35(34(38)31-22-14-7-15-23-31)39(26-29-18-10-5-11-19-29)27-30-20-12-6-13-21-30/h4-23,25,34-35H,24,26-27,38H2,1-3H3/t34?,35-/m1/s1
InChIKeySEIJPKKYRMDMJA-ICBMVRCQSA-N
XLogP7.11
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione with MolForge

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Related Compounds

4-amino-1-(dibenzylamino)-1,5-diphenylpent-3-en-2-one
CID 70135263
ethyl (E,5R)-5-(dibenzylamino)-2,6-dimethyl-4-oxohept-2-enoate
CID 118184135
ethyl 2-(dibenzylamino)-4,4-difluoro-3-hydroxybutanoate
CID 15673911
3-amino-N-benzyl-N-butan-2-yl-2-methyl-3-phenylpropanamide
CID 119688833
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
CID 50901274
(Z)-5-[benzyl(methyl)amino]-2-methylhex-4-en-3-one
CID 176921550
(3R)-3-amino-N,N-dibenzyl-2-hydroxy-3-phenylpropanamide
CID 67829901
3-amino-N-[(4-ethylphenyl)methyl]-N,2-dimethyl-3-phenylpropanamide
CID 119681290
methyl (2S)-2-[(R)-(dibenzylamino)-phenylmethyl]pent-4-enoate
CID 139191551
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione?
The IUPAC name of (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione (CID 67726087) is (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione.
What is the SMILES notation for (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione?
The canonical SMILES for (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione is CC(C)(C)C(=O)C(=CC(=O)[C@H](C(N)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione?
The InChIKey is SEIJPKKYRMDMJA-ICBMVRCQSA-N. The full InChI is InChI=1S/C37H40N2O2/c1-37(2,3)36(41)32(24-28-16-8-4-9-17-28)25-33(40)35(34(38)31-22-14-7-15-23-31)39(26-29-18-10-5-11-19-29)27-30-20-12-6-13-21-30/h4-23,25,34-35H,24,26-27,38H2,1-3H3/t34?,35-/m1/s1.
What are the key properties of (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione?
(2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione has a molecular weight of 544.74 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-5-benzyl-2-(dibenzylamino)-7,7-dimethyl-1-phenyloct-4-ene-3,6-dione is sourced from PubChem (CID 67726087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).