(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H32N4O5S — CID 159153774

IUPAC(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](N)C(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C21H32N4O5S/c1-9(6-14(26)11(3)22)15-16-10(2)18(17(21(29)30)25(16)20(15)28)31-12-7-13(23-8-12)19(27)24(4)5/h9-13,15-16,23H,6-8,22H2,1-5H3,(H,29,30)/t9-,10+,11-,12-,13-,15+,16+/m0/s1
InChIKeyKJQARUXLSPWUNM-CYLOYZKTSA-N
MW452.58 g/mol
LogP0.25
Rot. Bonds8

About (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159153774) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID159153774
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](N)C(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIInChI=1S/C21H32N4O5S/c1-9(6-14(26)11(3)22)15-16-10(2)18(17(21(29)30)25(16)20(15)28)31-12-7-13(23-8-12)19(27)24(4)5/h9-13,15-16,23H,6-8,22H2,1-5H3,(H,29,30)/t9-,10+,11-,12-,13-,15+,16+/m0/s1
InChIKeyKJQARUXLSPWUNM-CYLOYZKTSA-N
XLogP0.25
TPSA133.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(4R,5S,6R)-6-[(2S)-5-(5-aminotetrazol-1-yl)-4-oxopentan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 157478789
(4R,5S,6R)-6-[(1R)-1-(carboxymethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517539
(4R,5R,6R)-6-[(1R)-1-acetamidoethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117882
(4R,5S,6R)-6-[1-[[2-(dimethylamino)acetyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349031
(4R,5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155117736
(4R,5S,6R)-6-[1-[[(1S,3R)-3-aminocyclopentanecarbonyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349176
(4S,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170455584
(4R,5R,6R)-6-[(1R)-1-[(2-cyanoacetyl)amino]ethyl]-3-[5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 155118280
(4R,5S,6R)-6-[(1R)-1-[(3-amino-2,2-difluoropropanoyl)amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517541
(4R,5S,6R)-6-[(1R)-1-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517584
(4R,5S,6R)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-(1,3-thiazolidine-4-carbonylamino)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170349239
(5S,6R)-6-[(1R)-1-(cyclopropylmethylamino)propyl]-3-[(3S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130445139

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159153774) is (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](N)C(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KJQARUXLSPWUNM-CYLOYZKTSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-9(6-14(26)11(3)22)15-16-10(2)18(17(21(29)30)25(16)20(15)28)31-12-7-13(23-8-12)19(27)24(4)5/h9-13,15-16,23H,6-8,22H2,1-5H3,(H,29,30)/t9-,10+,11-,12-,13-,15+,16+/m0/s1.
What are the key properties of (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-[(2S,5S)-5-amino-4-oxohexan-2-yl]-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159153774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).