(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C31H37N3O3 — CID 101112774

IUPAC(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESCCC[C@@H](O)[C@@H](C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-4-14-27(35)29(33(21-24-15-8-5-9-16-24)22-25-17-10-6-11-18-25)30(36)34-28(23(2)32(3)31(34)37)26-19-12-7-13-20-26/h5-13,15-20,23,27-29,35H,4,14,21-22H2,1-3H3/t23-,27+,28-,29-/m0/s1
InChIKeyPXDSQPZGUFJFQX-GXBVYBDKSA-N
MW499.66 g/mol
LogP5.24
Rot. Bonds10

About (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 101112774) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID101112774
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESCCC[C@@H](O)[C@@H](C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H37N3O3/c1-4-14-27(35)29(33(21-24-15-8-5-9-16-24)22-25-17-10-6-11-18-25)30(36)34-28(23(2)32(3)31(34)37)26-19-12-7-13-20-26/h5-13,15-20,23,27-29,35H,4,14,21-22H2,1-3H3/t23-,27+,28-,29-/m0/s1
InChIKeyPXDSQPZGUFJFQX-GXBVYBDKSA-N
XLogP5.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-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

(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 177383816
(4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 101112776
(4R,5S)-1,5-dimethyl-3-[(2S)-2-methylpentanoyl]-4-phenylimidazolidin-2-one
CID 11098197
(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 139179430
(4S,5R)-1-[(2R)-2-(benzylamino)butanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11024926
(4S,5R)-1-(2,2-dibromoacetyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11047406
(4S,5R)-1-(2-bromopropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11110159
N-[2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-oxoethyl]-N-formylformamide
CID 101112759
(4S,5R)-1-[(2S)-2-amino-5-methylhex-4-enoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 10686826
(4S,5R)-1,5-dimethyl-3-[(E)-4-methylpent-2-enoyl]-4-phenylimidazolidin-2-one
CID 11087392
1-(2,2-dimethylpropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 59519611
(4S,5R)-1-[(2S)-2-amino-3-(1,3-benzodioxol-5-yl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 10571887

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 101112774) is (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is CCC[C@@H](O)[C@@H](C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is PXDSQPZGUFJFQX-GXBVYBDKSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-4-14-27(35)29(33(21-24-15-8-5-9-16-24)22-25-17-10-6-11-18-25)30(36)34-28(23(2)32(3)31(34)37)26-19-12-7-13-20-26/h5-13,15-20,23,27-29,35H,4,14,21-22H2,1-3H3/t23-,27+,28-,29-/m0/s1.
What are the key properties of (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 499.66 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 101112774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).