(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C21H27N5O5S2 — CID 10097231

About (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10097231) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10097231
• Molecular Formula: C21H27N5O5S2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.15
• IUPAC Name: (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(SC3CN(c4nc(C(=O)N5CCNCC5)cs4)C3)[C@H](C)C12
• InChI: InChI=1S/C21H27N5O5S2/c1-10-15-14(11(2)27)19(29)26(15)16(20(30)31)17(10)33-12-7-25(8-12)21-23-13(9-32-21)18(28)24-5-3-22-4-6-24/h9-12,14-15,22,27H,3-8H2,1-2H3,(H,30,31)/t10-,11-,14?,15?/m1/s1
• InChIKey: DCBPWFXGRLBBBP-ASNHAOSHSA-N
• XLogP: 0.26
• TPSA: 126.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10097231) is (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(SC3CN(c4nc(C(=O)N5CCNCC5)cs4)C3)[C@H](C)C12.

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

The InChIKey is DCBPWFXGRLBBBP-ASNHAOSHSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-10-15-14(11(2)27)19(29)26(15)16(20(30)31)17(10)33-12-7-25(8-12)21-23-13(9-32-21)18(28)24-5-3-22-4-6-24/h9-12,14-15,22,27H,3-8H2,1-2H3,(H,30,31)/t10-,11-,14?,15?/m1/s1.

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

(4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 493.61 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[1-[4-(piperazine-1-carbonyl)-1,3-thiazol-2-yl]azetidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10097231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).