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

C21H27N5O5S — CID 67881963

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67881963) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67881963
• Molecular Formula: C21H27N5O5S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.17
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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](C(=O)N4CC(n5ccnc5)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H27N5O5S/c1-10-16-15(11(2)27)20(29)26(16)17(21(30)31)18(10)32-13-5-14(23-6-13)19(28)25-7-12(8-25)24-4-3-22-9-24/h3-4,9-16,23,27H,5-8H2,1-2H3,(H,30,31)/t10-,11-,13+,14+,15-,16-/m1/s1
• InChIKey: SZCZHZUEDWFQQC-MXWNMBBBSA-N
• XLogP: -0.12
• TPSA: 128.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67881963) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)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,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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](C(=O)N4CC(n5ccnc5)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is SZCZHZUEDWFQQC-MXWNMBBBSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-10-16-15(11(2)27)20(29)26(16)17(21(30)31)18(10)32-13-5-14(23-6-13)19(28)25-7-12(8-25)24-4-3-22-9-24/h3-4,9-16,23,27H,5-8H2,1-2H3,(H,30,31)/t10-,11-,13+,14+,15-,16-/m1/s1.

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

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 461.54 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-(3-imidazol-1-ylazetidine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67881963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).