(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

C22H21N5O4 — CID 118299473

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc2ccncc12
InChIInChI=1S/C22H21N5O4/c1-12(15-4-2-3-14-6-7-24-11-17(14)15)26-22(31)27-19(21(29)30)16(20(27)28)9-13-5-8-25-18(23)10-13/h2-8,10-12,16,19H,9H2,1H3,(H2,23,25)(H,26,31)(H,29,30)/t12-,16-,19+/m1/s1
InChIKeyWZMPCAVQQAOGDJ-FXHACXQTSA-N
MW419.44 g/mol
LogP2.14
Rot. Bonds5

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118299473) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118299473
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc2ccncc12
InChIInChI=1S/C22H21N5O4/c1-12(15-4-2-3-14-6-7-24-11-17(14)15)26-22(31)27-19(21(29)30)16(20(27)28)9-13-5-8-25-18(23)10-13/h2-8,10-12,16,19H,9H2,1H3,(H2,23,25)(H,26,31)(H,29,30)/t12-,16-,19+/m1/s1
InChIKeyWZMPCAVQQAOGDJ-FXHACXQTSA-N
XLogP2.14
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid (CID 118299473) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc2ccncc12.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is WZMPCAVQQAOGDJ-FXHACXQTSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-12(15-4-2-3-14-6-7-24-11-17(14)15)26-22(31)27-19(21(29)30)16(20(27)28)9-13-5-8-25-18(23)10-13/h2-8,10-12,16,19H,9H2,1H3,(H2,23,25)(H,26,31)(H,29,30)/t12-,16-,19+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-isoquinolin-8-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118299473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).