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

C24H35N3O7S2 — CID 157146750

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

(4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 157146750) has the molecular formula C24H35N3O7S2 and a molecular weight of 541.69 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 157146750
• Molecular Formula: C24H35N3O7S2
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.19
• IUPAC Name: (4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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(SC3CNC(C(=O)N4CC[C@H](CS(C)(=O)=O)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C24H35N3O7S2/c1-12(7-13(2)28)18-19-14(3)21(20(24(31)32)27(19)23(18)30)35-16-8-17(25-9-16)22(29)26-6-5-15(10-26)11-36(4,33)34/h12,14-19,25H,5-11H2,1-4H3,(H,31,32)/t12-,14+,15-,16?,17?,18+,19+/m0/s1
• InChIKey: MZOPMQJUJIIMAG-HJMKZDDVSA-N
• XLogP: 0.73
• TPSA: 141.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 157146750) is (4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-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(SC3CNC(C(=O)N4CC[C@H](CS(C)(=O)=O)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is MZOPMQJUJIIMAG-HJMKZDDVSA-N. The full InChI is InChI=1S/C24H35N3O7S2/c1-12(7-13(2)28)18-19-14(3)21(20(24(31)32)27(19)23(18)30)35-16-8-17(25-9-16)22(29)26-6-5-15(10-26)11-36(4,33)34/h12,14-19,25H,5-11H2,1-4H3,(H,31,32)/t12-,14+,15-,16?,17?,18+,19+/m0/s1.

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

(4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 541.69 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-3-[5-[(3S)-3-(methylsulfonylmethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 157146750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).