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

C23H36N6O7S2 — CID 159164154

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

(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 159164154) has the molecular formula C23H36N6O7S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 159164154
• Molecular Formula: C23H36N6O7S2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.21
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@@H](N)C[C@H]4CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H36N6O7S2/c1-10(4-11(2)30)17-18-12(3)20(19(23(33)34)29(18)22(17)32)37-15-6-16(26-8-15)21(31)28-9-13(24)5-14(28)7-27-38(25,35)36/h10,12-18,26-27H,4-9,24H2,1-3H3,(H,33,34)(H2,25,35,36)/t10-,12+,13-,14-,15-,16-,17+,18+/m0/s1
• InChIKey: KKWBCVWYOPRUSA-PKFHAICISA-N
• XLogP: -1.44
• TPSA: 205.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 159164154) is (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C[C@@H](N)C[C@H]4CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.

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

The InChIKey is KKWBCVWYOPRUSA-PKFHAICISA-N. The full InChI is InChI=1S/C23H36N6O7S2/c1-10(4-11(2)30)17-18-12(3)20(19(23(33)34)29(18)22(17)32)37-15-6-16(26-8-15)21(31)28-9-13(24)5-14(28)7-27-38(25,35)36/h10,12-18,26-27H,4-9,24H2,1-3H3,(H,33,34)(H2,25,35,36)/t10-,12+,13-,14-,15-,16-,17+,18+/m0/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 572.71 g/mol, XLogP of -1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(2S,4S)-4-amino-2-[(sulfamoylamino)methyl]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 159164154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).