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

C24H37N7O5S — CID 157057681

About (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 157057681) has the molecular formula C24H37N7O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 157057681
• Molecular Formula: C24H37N7O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.26
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\N)N(C)CC(=O)C[C@H](C)[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/C24H37N7O5S/c1-11(6-14(32)10-29(3)24(26)27)17-18-12(2)20(19(23(35)36)31(18)22(17)34)37-15-7-16(28-8-15)21(33)30-5-4-13(25)9-30/h11-13,15-18,28H,4-10,25H2,1-3H3,(H3,26,27)(H,35,36)/t11-,12+,13+,15-,16-,17+,18+/m0/s1
• InChIKey: AAYIMTBWLUISQA-ROQRUJGPSA-N
• XLogP: -0.80
• TPSA: 186.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 157057681) is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\N)N(C)CC(=O)C[C@H](C)[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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is AAYIMTBWLUISQA-ROQRUJGPSA-N. The full InChI is InChI=1S/C24H37N7O5S/c1-11(6-14(32)10-29(3)24(26)27)17-18-12(2)20(19(23(35)36)31(18)22(17)34)37-15-7-16(28-8-15)21(33)30-5-4-13(25)9-30/h11-13,15-18,28H,4-10,25H2,1-3H3,(H3,26,27)(H,35,36)/t11-,12+,13+,15-,16-,17+,18+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 535.67 g/mol, XLogP of -0.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(2S)-5-[carbamimidoyl(methyl)amino]-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 157057681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).