(4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H36N8O6S — CID 161391038

About (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 161391038) has the molecular formula C26H36N8O6S and a molecular weight of 588.69 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 161391038
• Molecular Formula: C26H36N8O6S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.25
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC5CCNC5(CO)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H36N8O6S/c1-13(5-16(36)9-33-12-29-30-31-33)19-20-14(2)22(21(25(39)40)34(20)24(19)38)41-17-6-18(27-7-17)23(37)32-8-15-3-4-28-26(15,10-32)11-35/h12-15,17-20,27-28,35H,3-11H2,1-2H3,(H,39,40)/t13-,14+,15?,17-,18-,19+,20+,26?/m0/s1
• InChIKey: NYJKGNBEJFQHMB-WCQSUXDDSA-N
• XLogP: -1.31
• TPSA: 182.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 161391038) is (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](CC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC5CCNC5(CO)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is NYJKGNBEJFQHMB-WCQSUXDDSA-N. The full InChI is InChI=1S/C26H36N8O6S/c1-13(5-16(36)9-33-12-29-30-31-33)19-20-14(2)22(21(25(39)40)34(20)24(19)38)41-17-6-18(27-7-17)23(37)32-8-15-3-4-28-26(15,10-32)11-35/h12-15,17-20,27-28,35H,3-11H2,1-2H3,(H,39,40)/t13-,14+,15?,17-,18-,19+,20+,26?/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 588.69 g/mol, XLogP of -1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[6a-(hydroxymethyl)-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 161391038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).