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

C18H30N6O6S2 — CID 170348887

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

(4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170348887) has the molecular formula C18H30N6O6S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170348887
• Molecular Formula: C18H30N6O6S2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.17
• IUPAC Name: (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CNCC(=O)NC(C)[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@@H]3C[C@H](NS(N)(=O)=O)CN3)[C@H](C)[C@H]12
• InChI: InChI=1S/C18H30N6O6S2/c1-8-14-13(9(2)22-12(25)6-20-3)17(26)24(14)15(18(27)28)16(8)31-7-11-4-10(5-21-11)23-32(19,29)30/h8-11,13-14,20-21,23H,4-7H2,1-3H3,(H,22,25)(H,27,28)(H2,19,29,30)/t8-,9?,10+,11+,13-,14-/m1/s1
• InChIKey: GZYLRGQYQOEFDJ-VRVXANNYSA-N
• XLogP: -2.26
• TPSA: 182.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170348887) is (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNCC(=O)NC(C)[C@H]1C(=O)N2C(C(=O)O)=C(SC[C@@H]3C[C@H](NS(N)(=O)=O)CN3)[C@H](C)[C@H]12.

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

The InChIKey is GZYLRGQYQOEFDJ-VRVXANNYSA-N. The full InChI is InChI=1S/C18H30N6O6S2/c1-8-14-13(9(2)22-12(25)6-20-3)17(26)24(14)15(18(27)28)16(8)31-7-11-4-10(5-21-11)23-32(19,29)30/h8-11,13-14,20-21,23H,4-7H2,1-3H3,(H,22,25)(H,27,28)(H2,19,29,30)/t8-,9?,10+,11+,13-,14-/m1/s1.

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

(4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 490.61 g/mol, XLogP of -2.26, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-6-[1-[[2-(methylamino)acetyl]amino]ethyl]-7-oxo-3-[[(2S,4S)-4-(sulfamoylamino)pyrrolidin-2-yl]methylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170348887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).