(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

C19H28N2O6 — CID 56750191

IUPAC(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NC(CO)CO)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H28N2O6/c1-4-19(18(25)26)9-15(17(24)20-13(10-22)11-23)16(21(19)2)12-5-7-14(27-3)8-6-12/h5-8,13,15-16,22-23H,4,9-11H2,1-3H3,(H,20,24)(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyYFMYDZKYSAYCOH-BXWFABGCSA-N
MW380.44 g/mol
LogP0.39
Rot. Bonds8

About (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56750191) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56750191
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NC(CO)CO)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H28N2O6/c1-4-19(18(25)26)9-15(17(24)20-13(10-22)11-23)16(21(19)2)12-5-7-14(27-3)8-6-12/h5-8,13,15-16,22-23H,4,9-11H2,1-3H3,(H,20,24)(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyYFMYDZKYSAYCOH-BXWFABGCSA-N
XLogP0.39
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56750191) is (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NC(CO)CO)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YFMYDZKYSAYCOH-BXWFABGCSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-4-19(18(25)26)9-15(17(24)20-13(10-22)11-23)16(21(19)2)12-5-7-14(27-3)8-6-12/h5-8,13,15-16,22-23H,4,9-11H2,1-3H3,(H,20,24)(H,25,26)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(1,3-dihydroxypropan-2-ylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56750191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).