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

C21H32N4O12S2 — CID 170455108

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

(4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170455108) has the molecular formula C21H32N4O12S2 and a molecular weight of 596.64 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170455108
• Molecular Formula: C21H32N4O12S2
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.15
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](OC1OC(C(=O)O)C(O)C(O)C1O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H32N4O12S2/c1-6-11-10(7(2)36-21-15(28)13(26)14(27)16(37-21)20(32)33)18(29)25(11)12(19(30)31)17(6)38-9-3-8(23-5-9)4-24-39(22,34)35/h6-11,13-16,21,23-24,26-28H,3-5H2,1-2H3,(H,30,31)(H,32,33)(H2,22,34,35)/t6-,7-,8+,9+,10-,11-,13?,14?,15?,16?,21?/m1/s1
• InChIKey: LSJYXKFCPUVNCO-FHZRNKHZSA-N
• XLogP: -3.69
• TPSA: 258.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170455108) is (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](OC1OC(C(=O)O)C(O)C(O)C1O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is LSJYXKFCPUVNCO-FHZRNKHZSA-N. The full InChI is InChI=1S/C21H32N4O12S2/c1-6-11-10(7(2)36-21-15(28)13(26)14(27)16(37-21)20(32)33)18(29)25(11)12(19(30)31)17(6)38-9-3-8(23-5-9)4-24-39(22,34)35/h6-11,13-16,21,23-24,26-28H,3-5H2,1-2H3,(H,30,31)(H,32,33)(H2,22,34,35)/t6-,7-,8+,9+,10-,11-,13?,14?,15?,16?,21?/m1/s1.

What are the key properties of (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 596.64 g/mol, XLogP of -3.69, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-6-[(1R)-1-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170455108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).