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

C30H32N4O7S — CID 88559467

About (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88559467) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 88559467
• Molecular Formula: C30H32N4O7S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.20
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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]3C[C@@H](C(=O)Nc4cccc(C=O)c4)N(Cc4ccc(C(N)=O)cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C30H32N4O7S/c1-15-24-23(16(2)36)29(39)34(24)25(30(40)41)26(15)42-21-11-22(28(38)32-20-5-3-4-18(10-20)14-35)33(13-21)12-17-6-8-19(9-7-17)27(31)37/h3-10,14-16,21-24,36H,11-13H2,1-2H3,(H2,31,37)(H,32,38)(H,40,41)/t15-,16-,21+,22+,23-,24-/m1/s1
• InChIKey: XPSAEJPHBWPWQZ-RTGXNSGSSA-N
• XLogP: 2.07
• TPSA: 170.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88559467) is (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-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]3C[C@@H](C(=O)Nc4cccc(C=O)c4)N(Cc4ccc(C(N)=O)cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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 XPSAEJPHBWPWQZ-RTGXNSGSSA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-15-24-23(16(2)36)29(39)34(24)25(30(40)41)26(15)42-21-11-22(28(38)32-20-5-3-4-18(10-20)14-35)33(13-21)12-17-6-8-19(9-7-17)27(31)37/h3-10,14-16,21-24,36H,11-13H2,1-2H3,(H2,31,37)(H,32,38)(H,40,41)/t15-,16-,21+,22+,23-,24-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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 592.67 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-1-[(4-carbamoylphenyl)methyl]-5-[(3-formylphenyl)carbamoyl]pyrrolidin-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 88559467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).