(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one

C23H29NO3 — CID 118653490

IUPAC(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@@H](Cc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C23H29NO3/c1-17-21(13-12-18-8-4-2-5-9-18)20(14-19-10-6-3-7-11-19)15-26-16-22(24)23(25)27-17/h2-11,17,20-22H,12-16,24H2,1H3/t17-,20+,21-,22-/m0/s1
InChIKeyXARYUNKDLVHUTA-XGARDCMYSA-N
MW367.49 g/mol
LogP3.38
Rot. Bonds5

About (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one

(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one (PubChem CID 118653490) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
PubChem CID118653490
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@@H](Cc2ccccc2)[C@H]1CCc1ccccc1
InChIInChI=1S/C23H29NO3/c1-17-21(13-12-18-8-4-2-5-9-18)20(14-19-10-6-3-7-11-19)15-26-16-22(24)23(25)27-17/h2-11,17,20-22H,12-16,24H2,1H3/t17-,20+,21-,22-/m0/s1
InChIKeyXARYUNKDLVHUTA-XGARDCMYSA-N
XLogP3.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one 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,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653491
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
CID 162314675
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
CID 118501778
(3S,7R,8R,9S)-3-amino-7-benzyl-8-butyl-9-methyloxonan-2-one
CID 118496522
(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
CID 121460717
[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
CID 118645522
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-2-oxo-8-(2-phenylethyl)-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118653356
(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
CID 118501788
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
CID 161128024
4-benzyl-3-methyloxolan-2-one
CID 86193814

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one?
The IUPAC name of (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one (CID 118653490) is (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)COC[C@@H](Cc2ccccc2)[C@H]1CCc1ccccc1.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one?
The InChIKey is XARYUNKDLVHUTA-XGARDCMYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-17-21(13-12-18-8-4-2-5-9-18)20(14-19-10-6-3-7-11-19)15-26-16-22(24)23(25)27-17/h2-11,17,20-22H,12-16,24H2,1H3/t17-,20+,21-,22-/m0/s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one?
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one has a molecular weight of 367.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one is sourced from PubChem (CID 118653490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).