(4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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

C25H35N7O5S — CID 163740446

About (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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 163740446) has the molecular formula C25H35N7O5S and a molecular weight of 545.67 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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: 163740446
• Molecular Formula: C25H35N7O5S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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](CC(=O)C4CC[C@@H](N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H35N7O5S/c1-12(5-17(33)10-31-11-28-29-30-31)20-21-13(2)23(22(25(36)37)32(21)24(20)35)38-18-7-16(27-9-18)8-19(34)14-3-4-15(26)6-14/h11-16,18,20-21,27H,3-10,26H2,1-2H3,(H,36,37)/t12-,13+,14?,15+,16-,18-,20+,21+/m0/s1
• InChIKey: RBHMGJJAEFNXRT-AEKGTDDESA-N
• XLogP: 0.59
• TPSA: 173.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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 163740446) is (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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](CC(=O)C4CC[C@@H](N)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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 RBHMGJJAEFNXRT-AEKGTDDESA-N. The full InChI is InChI=1S/C25H35N7O5S/c1-12(5-17(33)10-31-11-28-29-30-31)20-21-13(2)23(22(25(36)37)32(21)24(20)35)38-18-7-16(27-9-18)8-19(34)14-3-4-15(26)6-14/h11-16,18,20-21,27H,3-10,26H2,1-2H3,(H,36,37)/t12-,13+,14?,15+,16-,18-,20+,21+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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 545.67 g/mol, XLogP of 0.59, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5R)-5-[2-[(3R)-3-aminocyclopentyl]-2-oxoethyl]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 163740446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).