(4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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

C26H33N5O7S — CID 67705757

About (4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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-[5-(3-amino-3-oxoprop-1-enyl)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 67705757) has the molecular formula C26H33N5O7S and a molecular weight of 559.65 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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-[5-(3-amino-3-oxoprop-1-enyl)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: 67705757
• Molecular Formula: C26H33N5O7S
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.21
• IUPAC Name: (4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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]1CCn1cncc1C=CC(N)=O
• InChI: InChI=1S/C26H33N5O7S/c1-4-9-38-26(37)30-12-18(10-16(30)7-8-29-13-28-11-17(29)5-6-19(27)33)39-23-14(2)21-20(15(3)32)24(34)31(21)22(23)25(35)36/h4-6,11,13-16,18,20-21,32H,1,7-10,12H2,2-3H3,(H2,27,33)(H,35,36)/t14-,15-,16-,18+,20-,21-/m1/s1
• InChIKey: WQOMVIBIOXGCOA-IHGDBQQHSA-N
• XLogP: 1.42
• TPSA: 168.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
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,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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-[5-(3-amino-3-oxoprop-1-enyl)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 67705757) is (4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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-[5-(3-amino-3-oxoprop-1-enyl)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-[5-(3-amino-3-oxoprop-1-enyl)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]1CCn1cncc1C=CC(N)=O.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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 WQOMVIBIOXGCOA-IHGDBQQHSA-N. The full InChI is InChI=1S/C26H33N5O7S/c1-4-9-38-26(37)30-12-18(10-16(30)7-8-29-13-28-11-17(29)5-6-19(27)33)39-23-14(2)21-20(15(3)32)24(34)31(21)22(23)25(35)36/h4-6,11,13-16,18,20-21,32H,1,7-10,12H2,2-3H3,(H2,27,33)(H,35,36)/t14-,15-,16-,18+,20-,21-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5R)-5-[2-[5-(3-amino-3-oxoprop-1-enyl)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-[5-(3-amino-3-oxoprop-1-enyl)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 559.65 g/mol, XLogP of 1.42, 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-[5-(3-amino-3-oxoprop-1-enyl)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 67705757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).