(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

C19H25N5O4 — CID 56747501

IUPAC(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ncn[nH]2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H25N5O4/c1-4-19(18(26)27)9-14(17(25)20-10-15-21-11-22-23-15)16(24(19)2)12-5-7-13(28-3)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,20,25)(H,26,27)(H,21,22,23)/t14-,16-,19-/m0/s1
InChIKeyOLIDOVDUHSLIDR-QOKNQOGYSA-N
MW387.44 g/mol
LogP1.36
Rot. Bonds7

About (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 56747501) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID56747501
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ncn[nH]2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C19H25N5O4/c1-4-19(18(26)27)9-14(17(25)20-10-15-21-11-22-23-15)16(24(19)2)12-5-7-13(28-3)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,20,25)(H,26,27)(H,21,22,23)/t14-,16-,19-/m0/s1
InChIKeyOLIDOVDUHSLIDR-QOKNQOGYSA-N
XLogP1.36
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 56747501) is (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ncn[nH]2)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OLIDOVDUHSLIDR-QOKNQOGYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-4-19(18(26)27)9-14(17(25)20-10-15-21-11-22-23-15)16(24(19)2)12-5-7-13(28-3)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,20,25)(H,26,27)(H,21,22,23)/t14-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56747501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).