(4R,5S,6S)-3-[(3S,5S)-1-[(3-chlorophenyl)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

C22H29ClN4O6S2 — CID 58062481

About (4R,5S,6S)-3-[(3S,5S)-1-[(3-chlorophenyl)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-[(3-chlorophenyl)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 58062481) has the molecular formula C22H29ClN4O6S2 and a molecular weight of 545.08 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[(3-chlorophenyl)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-[(3-chlorophenyl)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: 58062481
• Molecular Formula: C22H29ClN4O6S2
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.12
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-1-[(3-chlorophenyl)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: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4cccc(Cl)c4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C22H29ClN4O6S2/c1-11-18-17(12(2)28)21(29)27(18)19(22(30)31)20(11)34-16-7-15(8-25-35(24,32)33)26(10-16)9-13-4-3-5-14(23)6-13/h3-6,11-12,15-18,25,28H,7-10H2,1-2H3,(H,30,31)(H2,24,32,33)/t11-,12-,15+,16+,17-,18-/m1/s1
• InChIKey: ZNKWOMKVWVRKEW-QKZKPRJSSA-N
• XLogP: 0.96
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	0.96
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-[(3-chlorophenyl)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-[(3-chlorophenyl)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 58062481) is (4R,5S,6S)-3-[(3S,5S)-1-[(3-chlorophenyl)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-[(3-chlorophenyl)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-[(3-chlorophenyl)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 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N(Cc4cccc(Cl)c4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[(3-chlorophenyl)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 ZNKWOMKVWVRKEW-QKZKPRJSSA-N. The full InChI is InChI=1S/C22H29ClN4O6S2/c1-11-18-17(12(2)28)21(29)27(18)19(22(30)31)20(11)34-16-7-15(8-25-35(24,32)33)26(10-16)9-13-4-3-5-14(23)6-13/h3-6,11-12,15-18,25,28H,7-10H2,1-2H3,(H,30,31)(H2,24,32,33)/t11-,12-,15+,16+,17-,18-/m1/s1.

What are the key properties of (4R,5S,6S)-3-[(3S,5S)-1-[(3-chlorophenyl)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-[(3-chlorophenyl)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 545.08 g/mol, XLogP of 0.96, 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-[(3-chlorophenyl)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 58062481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).