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

C22H31N5O6S2 — CID 58062662

About (4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)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-[(4-aminophenyl)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 58062662) has the molecular formula C22H31N5O6S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is (4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)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-[(4-aminophenyl)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: 58062662
• Molecular Formula: C22H31N5O6S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.17
• IUPAC Name: (4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)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(Cc4ccc(N)cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C22H31N5O6S2/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)9-13-3-5-14(23)6-4-13/h3-6,11-12,15-18,25,28H,7-10,23H2,1-2H3,(H,30,31)(H2,24,32,33)/t11-,12-,15+,16+,17-,18-/m1/s1
• InChIKey: ZFBFUHVYFPWJHX-QKZKPRJSSA-N
• XLogP: -0.11
• TPSA: 179.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)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-[(4-aminophenyl)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 58062662) is (4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)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-[(4-aminophenyl)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-[(4-aminophenyl)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(Cc4ccc(N)cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-3-[(3S,5S)-1-[(4-aminophenyl)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 ZFBFUHVYFPWJHX-QKZKPRJSSA-N. The full InChI is InChI=1S/C22H31N5O6S2/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)9-13-3-5-14(23)6-4-13/h3-6,11-12,15-18,25,28H,7-10,23H2,1-2H3,(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-[(4-aminophenyl)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-[(4-aminophenyl)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 525.65 g/mol, XLogP of -0.11, 9 rotatable bonds, 5 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-aminophenyl)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 58062662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).