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

C24H34N4O6S2 — CID 58062726

About (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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 58062726) has the molecular formula C24H34N4O6S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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: 58062726
• Molecular Formula: C24H34N4O6S2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.19
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: Cc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2CNS(N)(=O)=O)c1C
• InChI: InChI=1S/C24H34N4O6S2/c1-12-6-5-7-16(13(12)2)10-27-11-18(8-17(27)9-26-36(25,33)34)35-22-14(3)20-19(15(4)29)23(30)28(20)21(22)24(31)32/h5-7,14-15,17-20,26,29H,8-11H2,1-4H3,(H,31,32)(H2,25,33,34)/t14-,15-,17+,18+,19-,20-/m1/s1
• InChIKey: TWKZYBRQFZMQFU-GVLXGFFOSA-N
• XLogP: 0.93
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58062726) is (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1cccc(CN2C[C@@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)C[C@H]2CNS(N)(=O)=O)c1C.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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 TWKZYBRQFZMQFU-GVLXGFFOSA-N. The full InChI is InChI=1S/C24H34N4O6S2/c1-12-6-5-7-16(13(12)2)10-27-11-18(8-17(27)9-26-36(25,33)34)35-22-14(3)20-19(15(4)29)23(30)28(20)21(22)24(31)32/h5-7,14-15,17-20,26,29H,8-11H2,1-4H3,(H,31,32)(H2,25,33,34)/t14-,15-,17+,18+,19-,20-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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 538.69 g/mol, XLogP of 0.93, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-3-[(3S,5S)-1-[(2,3-dimethylphenyl)methyl]-5-[(sulfamoylamino)methyl]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 58062726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).