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

C17H27N5O7S — CID 54768018

About (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54768018) has the molecular formula C17H27N5O7S and a molecular weight of 445.50 g/mol. Its IUPAC name is (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 54768018
• Molecular Formula: C17H27N5O7S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.16
• IUPAC Name: (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](NC(=O)CNS(N)(=O)=O)C3)[C@H](C)C12
• InChI: InChI=1S/C17H27N5O7S/c1-8-11(15(17(26)27)22-14(8)13(9(2)23)16(22)25)7-21-4-3-10(6-21)20-12(24)5-19-30(18,28)29/h8-10,13-14,19,23H,3-7H2,1-2H3,(H,20,24)(H,26,27)(H2,18,28,29)/t8-,9+,10-,13?,14?/m0/s1
• InChIKey: DWQBYTYZPMIHFI-QTSMMADVSA-N
• XLogP: -2.83
• TPSA: 182.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54768018) is (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@H](NC(=O)CNS(N)(=O)=O)C3)[C@H](C)C12.

What is the InChIKey of (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is DWQBYTYZPMIHFI-QTSMMADVSA-N. The full InChI is InChI=1S/C17H27N5O7S/c1-8-11(15(17(26)27)22-14(8)13(9(2)23)16(22)25)7-21-4-3-10(6-21)20-12(24)5-19-30(18,28)29/h8-10,13-14,19,23H,3-7H2,1-2H3,(H,20,24)(H,26,27)(H2,18,28,29)/t8-,9+,10-,13?,14?/m0/s1.

What are the key properties of (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 445.50 g/mol, XLogP of -2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54768018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).