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

C19H24N4O5S2 — CID 10863342

About (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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 10863342) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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: 10863342
• Molecular Formula: C19H24N4O5S2
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.12
• IUPAC Name: (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](c4nc(CC(N)=O)cs4)C3)[C@H](C)C12
• InChI: InChI=1S/C19H24N4O5S2/c1-7-14-13(8(2)24)18(26)23(14)15(19(27)28)16(7)30-10-4-11(21-5-10)17-22-9(6-29-17)3-12(20)25/h6-8,10-11,13-14,21,24H,3-5H2,1-2H3,(H2,20,25)(H,27,28)/t7-,8-,10+,11+,13?,14?/m1/s1
• InChIKey: VGZDFMSVHXUJFT-VRJWYSHRSA-N
• XLogP: 0.46
• TPSA: 145.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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 10863342) is (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)C1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](c4nc(CC(N)=O)cs4)C3)[C@H](C)C12.

What is the InChIKey of (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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 VGZDFMSVHXUJFT-VRJWYSHRSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-7-14-13(8(2)24)18(26)23(14)15(19(27)28)16(7)30-10-4-11(21-5-10)17-22-9(6-29-17)3-12(20)25/h6-8,10-11,13-14,21,24H,3-5H2,1-2H3,(H2,20,25)(H,27,28)/t7-,8-,10+,11+,13?,14?/m1/s1.

What are the key properties of (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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 452.56 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(3S,5S)-5-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-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 10863342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).