(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C25H33N11O5S — CID 170349035

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

(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349035) has the molecular formula C25H33N11O5S and a molecular weight of 599.68 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-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-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349035
• Molecular Formula: C25H33N11O5S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.24
• IUPAC Name: (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC(n5nccn5)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C25H33N11O5S/c1-13-20-19(14(2)30-18(37)11-34-12-27-31-32-34)24(39)35(20)21(25(40)41)22(13)42-16-9-17(26-10-16)23(38)33-7-3-15(4-8-33)36-28-5-6-29-36/h5-6,12-17,19-20,26H,3-4,7-11H2,1-2H3,(H,30,37)(H,40,41)/t13-,14?,16+,17+,19-,20-/m1/s1
• InChIKey: MUDRSHTVIRWCOJ-IBSZOXNLSA-N
• XLogP: -1.13
• TPSA: 193.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-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-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349035) is (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-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-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-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-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(NC(=O)Cn1cnnn1)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CCC(n5nccn5)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is MUDRSHTVIRWCOJ-IBSZOXNLSA-N. The full InChI is InChI=1S/C25H33N11O5S/c1-13-20-19(14(2)30-18(37)11-34-12-27-31-32-34)24(39)35(20)21(25(40)41)22(13)42-16-9-17(26-10-16)23(38)33-7-3-15(4-8-33)36-28-5-6-29-36/h5-6,12-17,19-20,26H,3-4,7-11H2,1-2H3,(H,30,37)(H,40,41)/t13-,14?,16+,17+,19-,20-/m1/s1.

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

(4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 599.68 g/mol, XLogP of -1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-3-[(3S,5S)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).