(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H31N3O9S — CID 67794229

About (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67794229) has the molecular formula C25H31N3O9S and a molecular weight of 549.60 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 67794229
• Molecular Formula: C25H31N3O9S
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.18
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](/C=C\C(N)=O)N(C(=O)OCC=C)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H31N3O9S/c1-5-9-35-24(33)27-12-16(11-15(27)7-8-17(26)29)38-21-13(3)19-18(14(4)37-25(34)36-10-6-2)22(30)28(19)20(21)23(31)32/h5-8,13-16,18-19H,1-2,9-12H2,3-4H3,(H2,26,29)(H,31,32)/b8-7-/t13-,14-,15-,16+,18-,19-/m1/s1
• InChIKey: XCYGHJXMJPXEPH-ZOHVAPDESA-N
• XLogP: 2.03
• TPSA: 165.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67794229) is (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](/C=C\C(N)=O)N(C(=O)OCC=C)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is XCYGHJXMJPXEPH-ZOHVAPDESA-N. The full InChI is InChI=1S/C25H31N3O9S/c1-5-9-35-24(33)27-12-16(11-15(27)7-8-17(26)29)38-21-13(3)19-18(14(4)37-25(34)36-10-6-2)22(30)28(19)20(21)23(31)32/h5-8,13-16,18-19H,1-2,9-12H2,3-4H3,(H2,26,29)(H,31,32)/b8-7-/t13-,14-,15-,16+,18-,19-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 549.60 g/mol, XLogP of 2.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67794229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).