(4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H36N10O5S — CID 164517553

About (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 164517553) has the molecular formula C25H36N10O5S and a molecular weight of 588.70 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 164517553
• Molecular Formula: C25H36N10O5S
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.26
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)CN1CCn2nnnc2C1)[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/C25H36N10O5S/c1-12-20-19(13(2)28-18(36)11-32-5-6-34-17(10-32)29-30-31-34)24(38)35(20)21(25(39)40)22(12)41-15-7-16(27-8-15)23(37)33-4-3-14(26)9-33/h12-16,19-20,27H,3-11,26H2,1-2H3,(H,28,36)(H,39,40)/t12-,13-,14-,15+,16+,19-,20-/m1/s1
• InChIKey: PGGAHQXHYJPDPH-KORQSVFKSA-N
• XLogP: -2.21
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	-2.21
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-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 164517553) is (4R,5S,6R)-3-[(3S,5S)-5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)CN1CCn2nnnc2C1)[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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is PGGAHQXHYJPDPH-KORQSVFKSA-N. The full InChI is InChI=1S/C25H36N10O5S/c1-12-20-19(13(2)28-18(36)11-32-5-6-34-17(10-32)29-30-31-34)24(38)35(20)21(25(39)40)22(12)41-15-7-16(27-8-15)23(37)33-4-3-14(26)9-33/h12-16,19-20,27H,3-11,26H2,1-2H3,(H,28,36)(H,39,40)/t12-,13-,14-,15+,16+,19-,20-/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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]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-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 588.70 g/mol, XLogP of -2.21, 8 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-[(3R)-3-aminopyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-7-yl)acetyl]amino]ethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 164517553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).