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

C20H29N3O5 — CID 56747307

IUPAC(2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCNC(C)=O)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C20H29N3O5/c1-5-20(19(26)27)12-16(18(25)22-11-10-21-13(2)24)17(23(20)3)14-6-8-15(28-4)9-7-14/h6-9,16-17H,5,10-12H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1
InChIKeyHQLKTVVVEVATDG-ZWOKBUDYSA-N
MW391.47 g/mol
LogP1.17
Rot. Bonds8

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

(2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 56747307) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
PubChem CID56747307
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCCNC(C)=O)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C20H29N3O5/c1-5-20(19(26)27)12-16(18(25)22-11-10-21-13(2)24)17(23(20)3)14-6-8-15(28-4)9-7-14/h6-9,16-17H,5,10-12H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1
InChIKeyHQLKTVVVEVATDG-ZWOKBUDYSA-N
XLogP1.17
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.17
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)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid (CID 56747307) is (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCCNC(C)=O)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HQLKTVVVEVATDG-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-5-20(19(26)27)12-16(18(25)22-11-10-21-13(2)24)17(23(20)3)14-6-8-15(28-4)9-7-14/h6-9,16-17H,5,10-12H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-(2-acetamidoethylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56747307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).