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

C27H39N11O6S — CID 155118128

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

(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 155118128) has the molecular formula C27H39N11O6S and a molecular weight of 645.75 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 155118128
• Molecular Formula: C27H39N11O6S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.28
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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)N4CCN(C(=O)[C@H]5C[C@@H](N)CN5)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C27H39N11O6S/c1-13-21-20(14(2)32-19(39)11-37-12-31-33-34-37)26(42)38(21)22(27(43)44)23(13)45-16-8-18(30-10-16)25(41)36-5-3-35(4-6-36)24(40)17-7-15(28)9-29-17/h12-18,20-21,29-30H,3-11,28H2,1-2H3,(H,32,39)(H,43,44)/t13-,14-,15-,16+,17-,18+,20-,21-/m1/s1
• InChIKey: NIMAMDCVAKBGDG-POAKDQSQSA-N
• XLogP: -3.23
• TPSA: 221.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 155118128) is (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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)N4CCN(C(=O)[C@H]5C[C@@H](N)CN5)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is NIMAMDCVAKBGDG-POAKDQSQSA-N. The full InChI is InChI=1S/C27H39N11O6S/c1-13-21-20(14(2)32-19(39)11-37-12-31-33-34-37)26(42)38(21)22(27(43)44)23(13)45-16-8-18(30-10-16)25(41)36-5-3-35(4-6-36)24(40)17-7-15(28)9-29-17/h12-18,20-21,29-30H,3-11,28H2,1-2H3,(H,32,39)(H,43,44)/t13-,14-,15-,16+,17-,18+,20-,21-/m1/s1.

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

(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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 645.75 g/mol, XLogP of -3.23, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2R,4R)-4-aminopyrrolidine-2-carbonyl]piperazine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-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 155118128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).