(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

C21H31N5O5S2 — CID 170349239

IUPAC(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
SMILESC[C@@H](NC(=O)C1CSCN1)[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/C21H31N5O5S2/c1-9-15-14(10(2)24-18(27)13-7-32-8-23-13)20(29)26(15)16(21(30)31)17(9)33-11-5-12(22-6-11)19(28)25(3)4/h9-15,22-23H,5-8H2,1-4H3,(H,24,27)(H,30,31)/t9-,10-,11+,12+,13?,14-,15-/m1/s1
InChIKeyOHXRSXPYMWJVEP-JXCADXASSA-N
MW497.64 g/mol
LogP-0.52
Rot. Bonds7

About (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

(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 (PubChem CID 170349239) has the molecular formula C21H31N5O5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170349239
Molecular FormulaC21H31N5O5S2
Molecular Weight497.64 g/mol
Exact Mass497.18
IUPAC Name(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
SMILESC[C@@H](NC(=O)C1CSCN1)[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/C21H31N5O5S2/c1-9-15-14(10(2)24-18(27)13-7-32-8-23-13)20(29)26(15)16(21(30)31)17(9)33-11-5-12(22-6-11)19(28)25(3)4/h9-15,22-23H,5-8H2,1-4H3,(H,24,27)(H,30,31)/t9-,10-,11+,12+,13?,14-,15-/m1/s1
InChIKeyOHXRSXPYMWJVEP-JXCADXASSA-N
XLogP-0.52
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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-[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
(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-[(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-(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-[(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)-6-[(1R)-1-[[(2S)-2-amino-3-(tetrazol-1-yl)propanoyl]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 155613624
(4R,5S,6S)-6-[1-(benzenesulfonamido)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 170349254
(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
(4R,5S,6R)-6-[(1R)-1-[(2,2-difluoroacetyl)amino]ethyl]-4-methyl-3-[(3S,5S)-5-[methyl-[2-(methylamino)ethyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 164517578

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](NC(=O)C1CSCN1)[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)-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?
The InChIKey is OHXRSXPYMWJVEP-JXCADXASSA-N. The full InChI is InChI=1S/C21H31N5O5S2/c1-9-15-14(10(2)24-18(27)13-7-32-8-23-13)20(29)26(15)16(21(30)31)17(9)33-11-5-12(22-6-11)19(28)25(3)4/h9-15,22-23H,5-8H2,1-4H3,(H,24,27)(H,30,31)/t9-,10-,11+,12+,13?,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.64 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170349239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).