(5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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

C26H39N11O5S — CID 155118139

About (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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

(5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 155118139) has the molecular formula C26H39N11O5S and a molecular weight of 617.74 g/mol. Its IUPAC name is (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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: (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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: 155118139
• Molecular Formula: C26H39N11O5S
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.29
• IUPAC Name: (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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: CC1C(SC2CNC(C(=O)N3CCN(N4CCC(N)C4)CC3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)[C@H]12
• InChI: InChI=1S/C26H39N11O5S/c1-14-21-20(15(2)30-19(38)12-34-13-29-31-32-34)25(40)37(21)22(26(41)42)23(14)43-17-9-18(28-10-17)24(39)33-5-7-35(8-6-33)36-4-3-16(27)11-36/h13-18,20-21,28H,3-12,27H2,1-2H3,(H,30,38)(H,41,42)/t14?,15-,16?,17?,18?,20-,21+/m1/s1
• InChIKey: LOAGZJIGFCGUSV-DVLAEYINSA-N
• XLogP: -2.49
• TPSA: 195.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 155118139) is (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 CC1C(SC2CNC(C(=O)N3CCN(N4CCC(N)C4)CC3)C2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)NC(=O)Cn3cnnn3)[C@H]12.

What is the InChIKey of (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 LOAGZJIGFCGUSV-DVLAEYINSA-N. The full InChI is InChI=1S/C26H39N11O5S/c1-14-21-20(15(2)30-19(38)12-34-13-29-31-32-34)25(40)37(21)22(26(41)42)23(14)43-17-9-18(28-10-17)24(39)33-5-7-35(8-6-33)36-4-3-16(27)11-36/h13-18,20-21,28H,3-12,27H2,1-2H3,(H,30,38)(H,41,42)/t14?,15-,16?,17?,18?,20-,21+/m1/s1.

What are the key properties of (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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?

(5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 617.74 g/mol, XLogP of -2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-3-[5-[4-(3-aminopyrrolidin-1-yl)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 155118139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).