N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

C32H38N2O6 — CID 11577527

IUPACN-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1
InChIInChI=1S/C32H38N2O6/c1-22-11-9-12-23(2)32(22)40-20-28(35)33-26(19-24-13-5-3-6-14-24)30(37)31(38)27-17-10-18-34(27)29(36)21-39-25-15-7-4-8-16-25/h3-9,11-16,26-27,30-31,37-38H,10,17-21H2,1-2H3,(H,33,35)/t26-,27-,30-,31-/m0/s1
InChIKeyILEHDAFSRGLORI-FXZOGHEHSA-N
MW546.66 g/mol
LogP3.20
Rot. Bonds12

About N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide

N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 11577527) has the molecular formula C32H38N2O6 and a molecular weight of 546.66 g/mol. Its IUPAC name is N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
PubChem CID11577527
Molecular FormulaC32H38N2O6
Molecular Weight546.66 g/mol
Exact Mass546.27
IUPAC NameN-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1
InChIInChI=1S/C32H38N2O6/c1-22-11-9-12-23(2)32(22)40-20-28(35)33-26(19-24-13-5-3-6-14-24)30(37)31(38)27-17-10-18-34(27)29(36)21-39-25-15-7-4-8-16-25/h3-9,11-16,26-27,30-31,37-38H,10,17-21H2,1-2H3,(H,33,35)/t26-,27-,30-,31-/m0/s1
InChIKeyILEHDAFSRGLORI-FXZOGHEHSA-N
XLogP3.20
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide (CID 11577527) is N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H]1CCCN1C(=O)COc1ccccc1.
What is the InChIKey of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
The InChIKey is ILEHDAFSRGLORI-FXZOGHEHSA-N. The full InChI is InChI=1S/C32H38N2O6/c1-22-11-9-12-23(2)32(22)40-20-28(35)33-26(19-24-13-5-3-6-14-24)30(37)31(38)27-17-10-18-34(27)29(36)21-39-25-15-7-4-8-16-25/h3-9,11-16,26-27,30-31,37-38H,10,17-21H2,1-2H3,(H,33,35)/t26-,27-,30-,31-/m0/s1.
What are the key properties of N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide?
N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 546.66 g/mol, XLogP of 3.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-3,4-dihydroxy-4-[(2S)-1-(2-phenoxyacetyl)pyrrolidin-2-yl]-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 11577527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).