5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

C26H35N9O7S — CID 155117673

About 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 155117673) has the molecular formula C26H35N9O7S and a molecular weight of 617.69 g/mol. Its IUPAC name is 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• PubChem CID: 155117673
• Molecular Formula: C26H35N9O7S
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.24
• IUPAC Name: 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• SMILES: C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N4CCC5CNCC5(C(=O)O)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H35N9O7S/c1-12-19-18(13(2)30-17(36)8-34-11-29-31-32-34)23(38)35(19)20(24(39)40)21(12)43-15-5-16(28-7-15)22(37)33-4-3-14-6-27-9-26(14,10-33)25(41)42/h11-16,18-19,27-28H,3-10H2,1-2H3,(H,30,36)(H,39,40)(H,41,42)/t12-,13-,14?,15+,16?,18-,19-,26?/m1/s1
• InChIKey: HGNFAVWOCHFYSR-VMKQGQJBSA-N
• XLogP: -2.06
• TPSA: 211.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid?

The IUPAC name of 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 155117673) is 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid.

What is the SMILES notation for 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid?

The canonical SMILES for 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid is C[C@@H](NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CNC(C(=O)N4CCC5CNCC5(C(=O)O)C4)C3)[C@H](C)[C@H]12.

What is the InChIKey of 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid?

The InChIKey is HGNFAVWOCHFYSR-VMKQGQJBSA-N. The full InChI is InChI=1S/C26H35N9O7S/c1-12-19-18(13(2)30-17(36)8-34-11-29-31-32-34)23(38)35(19)20(24(39)40)21(12)43-15-5-16(28-7-15)22(37)33-4-3-14-6-27-9-26(14,10-33)25(41)42/h11-16,18-19,27-28H,3-10H2,1-2H3,(H,30,36)(H,39,40)(H,41,42)/t12-,13-,14?,15+,16?,18-,19-,26?/m1/s1.

What are the key properties of 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid?

5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 617.69 g/mol, XLogP of -2.06, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-4-[[(4R,5S,6R)-2-carboxy-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 155117673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).