(4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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

C25H32N10O5S — CID 157431256

About (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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 157431256) has the molecular formula C25H32N10O5S and a molecular weight of 584.66 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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: 157431256
• Molecular Formula: C25H32N10O5S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.23
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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)N4CCn5c(cnc5N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H32N10O5S/c1-12(5-15(36)10-33-11-29-30-31-33)18-19-13(2)21(20(24(39)40)35(19)23(18)38)41-16-6-17(27-8-16)22(37)32-3-4-34-14(9-32)7-28-25(34)26/h7,11-13,16-19,27H,3-6,8-10H2,1-2H3,(H2,26,28)(H,39,40)/t12-,13+,16-,17-,18+,19+/m0/s1
• InChIKey: DCYASIDCVBCVPJ-QBFJFRMBSA-N
• XLogP: -0.67
• TPSA: 194.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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 157431256) is (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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)N4CCn5c(cnc5N)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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 DCYASIDCVBCVPJ-QBFJFRMBSA-N. The full InChI is InChI=1S/C25H32N10O5S/c1-12(5-15(36)10-33-11-29-30-31-33)18-19-13(2)21(20(24(39)40)35(19)23(18)38)41-16-6-17(27-8-16)22(37)32-3-4-34-14(9-32)7-28-25(34)26/h7,11-13,16-19,27H,3-6,8-10H2,1-2H3,(H2,26,28)(H,39,40)/t12-,13+,16-,17-,18+,19+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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 584.66 g/mol, XLogP of -0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-(3-amino-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-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 157431256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).