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

C19H28N2O5 — CID 56752817

IUPAC(2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCCO)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H28N2O5/c1-4-19(18(24)25)12-15(17(23)20-10-5-11-22)16(21(19)2)13-6-8-14(26-3)9-7-13/h6-9,15-16,22H,4-5,10-12H2,1-3H3,(H,20,23)(H,24,25)/t15-,16-,19-/m0/s1
InChIKeyNJZSJLNOXCVGHO-BXWFABGCSA-N
MW364.44 g/mol
LogP1.42
Rot. Bonds8

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

(2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56752817) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56752817
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCCO)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H28N2O5/c1-4-19(18(24)25)12-15(17(23)20-10-5-11-22)16(21(19)2)13-6-8-14(26-3)9-7-13/h6-9,15-16,22H,4-5,10-12H2,1-3H3,(H,20,23)(H,24,25)/t15-,16-,19-/m0/s1
InChIKeyNJZSJLNOXCVGHO-BXWFABGCSA-N
XLogP1.42
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56752817) is (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCCCO)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NJZSJLNOXCVGHO-BXWFABGCSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-4-19(18(24)25)12-15(17(23)20-10-5-11-22)16(21(19)2)13-6-8-14(26-3)9-7-13/h6-9,15-16,22H,4-5,10-12H2,1-3H3,(H,20,23)(H,24,25)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56752817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).