(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride

C19H27ClN4O4 — CID 156770482

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1.Cl
InChIInChI=1S/C19H26N4O4.ClH/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12;/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26);1H/t11-,14-,16+;/m1./s1
InChIKeyDKVCWNHVUVKKRJ-WRVPCBEASA-N
MW410.90 g/mol
LogP2.22
Rot. Bonds5

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride (PubChem CID 156770482) has the molecular formula C19H27ClN4O4 and a molecular weight of 410.90 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride
PubChem CID156770482
Molecular FormulaC19H27ClN4O4
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride
SMILESC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1.Cl
InChIInChI=1S/C19H26N4O4.ClH/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12;/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26);1H/t11-,14-,16+;/m1./s1
InChIKeyDKVCWNHVUVKKRJ-WRVPCBEASA-N
XLogP2.22
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride (CID 156770482) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride is C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1.Cl.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride?
The InChIKey is DKVCWNHVUVKKRJ-WRVPCBEASA-N. The full InChI is InChI=1S/C19H26N4O4.ClH/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12;/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26);1H/t11-,14-,16+;/m1./s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride has a molecular weight of 410.90 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 156770482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).