2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide

C24H32N2O4 — CID 90045070

IUPAC2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@]1(CCCc2ccc(-c3ccccc3)cc2)N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H32N2O4/c1-2-25-21(28)15-24(23(30)22(29)20(16-27)26-24)14-6-7-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20,22-23,26-27,29-30H,2,6-7,14-16H2,1H3,(H,25,28)/t20-,22-,23+,24-/m1/s1
InChIKeyLXVAZDGCUZLDDK-CAUSLRQDSA-N
MW412.53 g/mol
LogP1.63
Rot. Bonds9

About 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide

2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide (PubChem CID 90045070) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
PubChem CID90045070
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@]1(CCCc2ccc(-c3ccccc3)cc2)N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H32N2O4/c1-2-25-21(28)15-24(23(30)22(29)20(16-27)26-24)14-6-7-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20,22-23,26-27,29-30H,2,6-7,14-16H2,1H3,(H,25,28)/t20-,22-,23+,24-/m1/s1
InChIKeyLXVAZDGCUZLDDK-CAUSLRQDSA-N
XLogP1.63
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide (CID 90045070) is 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide is CCNC(=O)C[C@@]1(CCCc2ccc(-c3ccccc3)cc2)N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
The InChIKey is LXVAZDGCUZLDDK-CAUSLRQDSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-2-25-21(28)15-24(23(30)22(29)20(16-27)26-24)14-6-7-17-10-12-19(13-11-17)18-8-4-3-5-9-18/h3-5,8-13,20,22-23,26-27,29-30H,2,6-7,14-16H2,1H3,(H,25,28)/t20-,22-,23+,24-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide?
2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide has a molecular weight of 412.53 g/mol, XLogP of 1.63, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 90045070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).