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

C25H33N5O7S — CID 67705537

About (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67705537) has the molecular formula C25H33N5O7S and a molecular weight of 547.63 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67705537
• Molecular Formula: C25H33N5O7S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.21
• IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1CCn1ccnc1CC(N)=O
• InChI: InChI=1S/C25H33N5O7S/c1-4-9-37-25(36)29-12-16(10-15(29)5-7-28-8-6-27-18(28)11-17(26)32)38-22-13(2)20-19(14(3)31)23(33)30(20)21(22)24(34)35/h4,6,8,13-16,19-20,31H,1,5,7,9-12H2,2-3H3,(H2,26,32)(H,34,35)/t13-,14-,15-,16+,19-,20-/m1/s1
• InChIKey: ODFZGCQJTDEGBV-OQTPBVATSA-N
• XLogP: 0.95
• TPSA: 168.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67705537) is (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1C[C@@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C[C@H]1CCn1ccnc1CC(N)=O.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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 ODFZGCQJTDEGBV-OQTPBVATSA-N. The full InChI is InChI=1S/C25H33N5O7S/c1-4-9-37-25(36)29-12-16(10-15(29)5-7-28-8-6-27-18(28)11-17(26)32)38-22-13(2)20-19(14(3)31)23(33)30(20)21(22)24(34)35/h4,6,8,13-16,19-20,31H,1,5,7,9-12H2,2-3H3,(H2,26,32)(H,34,35)/t13-,14-,15-,16+,19-,20-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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 547.63 g/mol, XLogP of 0.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5R)-5-[2-[2-(2-amino-2-oxoethyl)imidazol-1-yl]ethyl]-1-prop-2-enoxycarbonylpyrrolidin-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 67705537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).