N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide

C20H25N3O4 — CID 11268740

IUPACN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C20H25N3O4/c1-13(25)22-10-17-19(26)20(27)18(12-24)23(17)11-14-5-7-15(8-6-14)16-4-2-3-9-21-16/h2-9,17-20,24,26-27H,10-12H2,1H3,(H,22,25)/t17-,18-,19-,20-/m1/s1
InChIKeyYDOZUTZKEFHQEU-UAFMIMERSA-N
MW371.44 g/mol
LogP0.15
Rot. Bonds6

About N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide

N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide (PubChem CID 11268740) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide
PubChem CID11268740
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C20H25N3O4/c1-13(25)22-10-17-19(26)20(27)18(12-24)23(17)11-14-5-7-15(8-6-14)16-4-2-3-9-21-16/h2-9,17-20,24,26-27H,10-12H2,1H3,(H,22,25)/t17-,18-,19-,20-/m1/s1
InChIKeyYDOZUTZKEFHQEU-UAFMIMERSA-N
XLogP0.15
TPSA105.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide (CID 11268740) is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccc(-c2ccccn2)cc1.
What is the InChIKey of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is YDOZUTZKEFHQEU-UAFMIMERSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(25)22-10-17-19(26)20(27)18(12-24)23(17)11-14-5-7-15(8-6-14)16-4-2-3-9-21-16/h2-9,17-20,24,26-27H,10-12H2,1H3,(H,22,25)/t17-,18-,19-,20-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide?
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 11268740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).