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

C23H34N6O7S2 — CID 170349283

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

(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349283) has the molecular formula C23H34N6O7S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349283
• Molecular Formula: C23H34N6O7S2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.19
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)[C@@H]1CS(=O)(=O)CN1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@@H](N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H34N6O7S2/c1-10-17-16(11(2)27-20(30)15-8-38(35,36)9-26-15)22(32)29(17)18(23(33)34)19(10)37-13-5-14(25-6-13)21(31)28-4-3-12(24)7-28/h10-17,25-26H,3-9,24H2,1-2H3,(H,27,30)(H,33,34)/t10-,11?,12-,13+,14+,15+,16-,17-/m1/s1
• InChIKey: XDMFLDDIJQYXAZ-PXYWPUEFSA-N
• XLogP: -2.37
• TPSA: 191.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349283) is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)[C@@H]1CS(=O)(=O)CN1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[C@@H](N)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is XDMFLDDIJQYXAZ-PXYWPUEFSA-N. The full InChI is InChI=1S/C23H34N6O7S2/c1-10-17-16(11(2)27-20(30)15-8-38(35,36)9-26-15)22(32)29(17)18(23(33)34)19(10)37-13-5-14(25-6-13)21(31)28-4-3-12(24)7-28/h10-17,25-26H,3-9,24H2,1-2H3,(H,27,30)(H,33,34)/t10-,11?,12-,13+,14+,15+,16-,17-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 570.69 g/mol, XLogP of -2.37, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[1-[[(4R)-1,1-dioxo-1,3-thiazolidine-4-carbonyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).