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

C16H26N4O6S — CID 10692483

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10692483) has the molecular formula C16H26N4O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 10692483
• Molecular Formula: C16H26N4O6S
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.16
• IUPAC Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-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(C[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C16H26N4O6S/c1-7-11(4-9-3-10(18-5-9)6-19-27(17,25)26)14(16(23)24)20-13(7)12(8(2)21)15(20)22/h7-10,12-13,18-19,21H,3-6H2,1-2H3,(H,23,24)(H2,17,25,26)/t7-,8+,9+,10-,12+,13+/m0/s1
• InChIKey: QCNKIBPKSUIESC-MMUIYFKMSA-N
• XLogP: -1.66
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10692483) is (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-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(C[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.

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

The InChIKey is QCNKIBPKSUIESC-MMUIYFKMSA-N. The full InChI is InChI=1S/C16H26N4O6S/c1-7-11(4-9-3-10(18-5-9)6-19-27(17,25)26)14(16(23)24)20-13(7)12(8(2)21)15(20)22/h7-10,12-13,18-19,21H,3-6H2,1-2H3,(H,23,24)(H2,17,25,26)/t7-,8+,9+,10-,12+,13+/m0/s1.

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

(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 402.47 g/mol, XLogP of -1.66, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10692483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).