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

C26H36N8O5S — CID 158129463

About (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-(5-cyclopropyltetrazol-1-yl)-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-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 158129463) has the molecular formula C26H36N8O5S and a molecular weight of 572.69 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-(5-cyclopropyltetrazol-1-yl)-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-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 158129463
• Molecular Formula: C26H36N8O5S
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.25
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)Cn1nnnc1C1CC1)[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/C26H36N8O5S/c1-12(7-16(35)11-33-23(14-3-4-14)29-30-31-33)19-20-13(2)22(21(26(38)39)34(20)25(19)37)40-17-8-18(28-9-17)24(36)32-6-5-15(27)10-32/h12-15,17-20,28H,3-11,27H2,1-2H3,(H,38,39)/t12-,13+,15+,17-,18-,19+,20+/m0/s1
• InChIKey: FSOZMXAABWUJSR-OXRGHNRFSA-N
• XLogP: -0.06
• TPSA: 176.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(5-cyclopropyltetrazol-1-yl)-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-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 158129463) is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(2S)-5-(5-cyclopropyltetrazol-1-yl)-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-(5-cyclopropyltetrazol-1-yl)-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-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)Cn1nnnc1C1CC1)[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-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is FSOZMXAABWUJSR-OXRGHNRFSA-N. The full InChI is InChI=1S/C26H36N8O5S/c1-12(7-16(35)11-33-23(14-3-4-14)29-30-31-33)19-20-13(2)22(21(26(38)39)34(20)25(19)37)40-17-8-18(28-9-17)24(36)32-6-5-15(27)10-32/h12-15,17-20,28H,3-11,27H2,1-2H3,(H,38,39)/t12-,13+,15+,17-,18-,19+,20+/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-(5-cyclopropyltetrazol-1-yl)-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-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 572.69 g/mol, XLogP of -0.06, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-(5-cyclopropyltetrazol-1-yl)-4-oxopentan-2-yl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 158129463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).