(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C28H39N9O5S — CID 155118082

About (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118082) has the molecular formula C28H39N9O5S and a molecular weight of 613.75 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155118082
• Molecular Formula: C28H39N9O5S
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.28
• IUPAC Name: (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C5CCC4CC4(CCNC4)C5)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C28H39N9O5S/c1-14-22-21(15(2)32-20(38)11-35-13-31-33-34-35)26(40)37(22)23(27(41)42)24(14)43-18-7-19(30-10-18)25(39)36-16-3-4-17(36)9-28(8-16)5-6-29-12-28/h13-19,21-22,29-30H,3-12H2,1-2H3,(H,32,38)(H,41,42)/t14-,15-,16?,17?,18+,19+,21-,22-,28?/m1/s1
• InChIKey: IORZPVHKUULJJD-LTEPIIFUSA-N
• XLogP: -0.45
• TPSA: 174.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118082) is (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4C5CCC4CC4(CCNC4)C5)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is IORZPVHKUULJJD-LTEPIIFUSA-N. The full InChI is InChI=1S/C28H39N9O5S/c1-14-22-21(15(2)32-20(38)11-35-13-31-33-34-35)26(40)37(22)23(27(41)42)24(14)43-18-7-19(30-10-18)25(39)36-16-3-4-17(36)9-28(8-16)5-6-29-12-28/h13-19,21-22,29-30H,3-12H2,1-2H3,(H,32,38)(H,41,42)/t14-,15-,16?,17?,18+,19+,21-,22-,28?/m1/s1.

What are the key properties of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 613.75 g/mol, XLogP of -0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 155118082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).