methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate

C33H49N3O8 — CID 46830316

IUPACmethyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)CCCCCc1cc(CNC(=O)C(C)(C)C(O)CCCCc2ccccc2)on1
InChIInChI=1S/C33H49N3O8/c1-30(2,26(38)18-12-11-16-23-14-8-6-9-15-23)27(39)34-21-25-20-24(36-44-25)17-10-7-13-19-33(42)31(3,4)28(40)35-32(33,22-37)29(41)43-5/h6,8-9,14-15,20,26,37-38,42H,7,10-13,16-19,21-22H2,1-5H3,(H,34,39)(H,35,40)/t26?,32-,33-/m0/s1
InChIKeyQPGDBGIEYRGQAR-RWVYJSIVSA-N
MW615.77 g/mol
LogP2.98
Rot. Bonds17

About methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 46830316) has the molecular formula C33H49N3O8 and a molecular weight of 615.77 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
PubChem CID46830316
Molecular FormulaC33H49N3O8
Molecular Weight615.77 g/mol
Exact Mass615.35
IUPAC Namemethyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)CCCCCc1cc(CNC(=O)C(C)(C)C(O)CCCCc2ccccc2)on1
InChIInChI=1S/C33H49N3O8/c1-30(2,26(38)18-12-11-16-23-14-8-6-9-15-23)27(39)34-21-25-20-24(36-44-25)17-10-7-13-19-33(42)31(3,4)28(40)35-32(33,22-37)29(41)43-5/h6,8-9,14-15,20,26,37-38,42H,7,10-13,16-19,21-22H2,1-5H3,(H,34,39)(H,35,40)/t26?,32-,33-/m0/s1
InChIKeyQPGDBGIEYRGQAR-RWVYJSIVSA-N
XLogP2.98
TPSA171.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.77
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate (CID 46830316) is methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)CCCCCc1cc(CNC(=O)C(C)(C)C(O)CCCCc2ccccc2)on1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is QPGDBGIEYRGQAR-RWVYJSIVSA-N. The full InChI is InChI=1S/C33H49N3O8/c1-30(2,26(38)18-12-11-16-23-14-8-6-9-15-23)27(39)34-21-25-20-24(36-44-25)17-10-7-13-19-33(42)31(3,4)28(40)35-32(33,22-37)29(41)43-5/h6,8-9,14-15,20,26,37-38,42H,7,10-13,16-19,21-22H2,1-5H3,(H,34,39)(H,35,40)/t26?,32-,33-/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 615.77 g/mol, XLogP of 2.98, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-3-[5-[5-[[(3-hydroxy-2,2-dimethyl-7-phenylheptanoyl)amino]methyl]-1,2-oxazol-3-yl]pentyl]-2-(hydroxymethyl)-4,4-dimethyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 46830316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).