(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H28N4O5S — CID 70604244

IUPAC(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=C(CC(=O)N(C)C)N(C(=O)C(N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C22H28N4O5S/c1-12(11-14(27)24(4)5)25(18(28)15(23)13-9-7-6-8-10-13)16-19(29)26-17(21(30)31)22(2,3)32-20(16)26/h6-10,15-17,20H,1,11,23H2,2-5H3,(H,30,31)/t15?,16-,17+,20-/m1/s1
InChIKeyNKWJMNOUTWEVEU-KVMCETHSSA-N
MW460.56 g/mol
LogP1.02
Rot. Bonds7

About (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70604244) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70604244
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=C(CC(=O)N(C)C)N(C(=O)C(N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIInChI=1S/C22H28N4O5S/c1-12(11-14(27)24(4)5)25(18(28)15(23)13-9-7-6-8-10-13)16-19(29)26-17(21(30)31)22(2,3)32-20(16)26/h6-10,15-17,20H,1,11,23H2,2-5H3,(H,30,31)/t15?,16-,17+,20-/m1/s1
InChIKeyNKWJMNOUTWEVEU-KVMCETHSSA-N
XLogP1.02
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,5R,6R)-6-[acetyl-[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170456020
potassium (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-2-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70393140
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70604237
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
sodium (2R)-2-amino-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenylethanimidate
CID 102269470
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(2S,5R,6R)-6-[[2-(carbamoylamino)-2-phenylacetyl]-[4-[2-[4-[[2-(carbamoylamino)-2-phenylacetyl]-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]phenyl]ethyl]benzoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54227736
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67644584
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R,6R)-6-[acetyl-[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170456170

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70604244) is (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C=C(CC(=O)N(C)C)N(C(=O)C(N)c1ccccc1)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NKWJMNOUTWEVEU-KVMCETHSSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-12(11-14(27)24(4)5)25(18(28)15(23)13-9-7-6-8-10-13)16-19(29)26-17(21(30)31)22(2,3)32-20(16)26/h6-10,15-17,20H,1,11,23H2,2-5H3,(H,30,31)/t15?,16-,17+,20-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 460.56 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(2-amino-2-phenylacetyl)-[4-(dimethylamino)-4-oxobut-1-en-2-yl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70604244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).