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

C29H40N8O5S — CID 158155962

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

(4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 158155962) has the molecular formula C29H40N8O5S and a molecular weight of 612.76 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 158155962
• Molecular Formula: C29H40N8O5S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.28
• IUPAC Name: (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-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)N4C5CCC4CC4(CCNC4)C5)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C29H40N8O5S/c1-15(7-19(38)12-35-14-32-33-34-35)22-23-16(2)25(24(28(41)42)37(23)27(22)40)43-20-8-21(31-11-20)26(39)36-17-3-4-18(36)10-29(9-17)5-6-30-13-29/h14-18,20-23,30-31H,3-13H2,1-2H3,(H,41,42)/t15-,16+,17?,18?,20-,21-,22+,23+,29?/m0/s1
• InChIKey: FVRNTZAQKIZWBX-OFLNDLARSA-N
• XLogP: 0.64
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 158155962) is (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-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)N4C5CCC4CC4(CCNC4)C5)C3)[C@H](C)[C@H]12.

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

The InChIKey is FVRNTZAQKIZWBX-OFLNDLARSA-N. The full InChI is InChI=1S/C29H40N8O5S/c1-15(7-19(38)12-35-14-32-33-34-35)22-23-16(2)25(24(28(41)42)37(23)27(22)40)43-20-8-21(31-11-20)26(39)36-17-3-4-18(36)10-29(9-17)5-6-30-13-29/h14-18,20-23,30-31H,3-13H2,1-2H3,(H,41,42)/t15-,16+,17?,18?,20-,21-,22+,23+,29?/m0/s1.

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

(4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 612.76 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-7-oxo-6-[(2S)-4-oxo-5-(tetrazol-1-yl)pentan-2-yl]-3-[(3S,5S)-5-(spiro[8-azabicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carbonyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 158155962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).