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

C21H30N4O5S2 — CID 160939569

About (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 160939569) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 160939569
• Molecular Formula: C21H30N4O5S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.17
• IUPAC Name: (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCSCC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C21H30N4O5S2/c1-10-16-15(11(2)23-12(3)26)20(28)25(16)17(21(29)30)18(10)32-13-8-14(22-9-13)19(27)24-4-6-31-7-5-24/h10-11,13-16,22H,4-9H2,1-3H3,(H,23,26)(H,29,30)/t10-,11-,13+,14+,15-,16-/m1/s1
• InChIKey: SUIDIMZOVQNGTR-MXWNMBBBSA-N
• XLogP: 0.32
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 160939569) is (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCSCC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is SUIDIMZOVQNGTR-MXWNMBBBSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-10-16-15(11(2)23-12(3)26)20(28)25(16)17(21(29)30)18(10)32-13-8-14(22-9-13)19(27)24-4-6-31-7-5-24/h10-11,13-16,22H,4-9H2,1-3H3,(H,23,26)(H,29,30)/t10-,11-,13+,14+,15-,16-/m1/s1.

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

(4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 482.63 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-6-[(1R)-1-acetamidoethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 160939569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).