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

C19H25N5O5S2 — CID 57276618

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

(4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57276618) has the molecular formula C19H25N5O5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 57276618
• Molecular Formula: C19H25N5O5S2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.13
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](c4csc(CNC(N)=O)n4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C19H25N5O5S2/c1-7-14-13(8(2)25)17(26)24(14)15(18(27)28)16(7)31-9-3-10(21-4-9)11-6-30-12(23-11)5-22-19(20)29/h6-10,13-14,21,25H,3-5H2,1-2H3,(H,27,28)(H3,20,22,29)/t7-,8-,9+,10+,13-,14-/m1/s1
• InChIKey: FMPNHKCCWQSLEE-JVYCAODHSA-N
• XLogP: 0.60
• TPSA: 157.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57276618) is (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](c4csc(CNC(N)=O)n4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FMPNHKCCWQSLEE-JVYCAODHSA-N. The full InChI is InChI=1S/C19H25N5O5S2/c1-7-14-13(8(2)25)17(26)24(14)15(18(27)28)16(7)31-9-3-10(21-4-9)11-6-30-12(23-11)5-22-19(20)29/h6-10,13-14,21,25H,3-5H2,1-2H3,(H,27,28)(H3,20,22,29)/t7-,8-,9+,10+,13-,14-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[2-[(carbamoylamino)methyl]-1,3-thiazol-4-yl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57276618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).