(2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid

C17H22N2O7 — CID 25147154

IUPAC(2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N[C@H]2C[C@@H](C(=O)O)N(C(C)=O)C2)cc(OC)c1OC
InChIInChI=1S/C17H22N2O7/c1-9(20)19-8-11(7-12(19)17(22)23)18-16(21)10-5-13(24-2)15(26-4)14(6-10)25-3/h5-6,11-12H,7-8H2,1-4H3,(H,18,21)(H,22,23)/t11-,12-/m0/s1
InChIKeySMSVBYMJAZEGBX-RYUDHWBXSA-N
MW366.37 g/mol
LogP0.52
Rot. Bonds6

About (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid (PubChem CID 25147154) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid
PubChem CID25147154
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name(2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N[C@H]2C[C@@H](C(=O)O)N(C(C)=O)C2)cc(OC)c1OC
InChIInChI=1S/C17H22N2O7/c1-9(20)19-8-11(7-12(19)17(22)23)18-16(21)10-5-13(24-2)15(26-4)14(6-10)25-3/h5-6,11-12H,7-8H2,1-4H3,(H,18,21)(H,22,23)/t11-,12-/m0/s1
InChIKeySMSVBYMJAZEGBX-RYUDHWBXSA-N
XLogP0.52
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid (CID 25147154) is (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N[C@H]2C[C@@H](C(=O)O)N(C(C)=O)C2)cc(OC)c1OC.
What is the InChIKey of (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid?
The InChIKey is SMSVBYMJAZEGBX-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-9(20)19-8-11(7-12(19)17(22)23)18-16(21)10-5-13(24-2)15(26-4)14(6-10)25-3/h5-6,11-12H,7-8H2,1-4H3,(H,18,21)(H,22,23)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-acetyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25147154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).