(4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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

C26H37N9O7S — CID 161291858

About (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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 161291858) has the molecular formula C26H37N9O7S and a molecular weight of 619.71 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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: 161291858
• Molecular Formula: C26H37N9O7S
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.25
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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](C(=O)N4CCN(C(=O)[C@@H](N)CO)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H37N9O7S/c1-13(7-15(37)10-34-12-29-30-31-34)19-20-14(2)22(21(26(41)42)35(20)25(19)40)43-16-8-18(28-9-16)24(39)33-5-3-32(4-6-33)23(38)17(27)11-36/h12-14,16-20,28,36H,3-11,27H2,1-2H3,(H,41,42)/t13-,14+,16-,17-,18-,19+,20+/m0/s1
• InChIKey: VGLMAYDHWICYRW-PGLLACHOSA-N
• XLogP: -2.50
• TPSA: 217.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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 161291858) is (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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](C(=O)N4CCN(C(=O)[C@@H](N)CO)CC4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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 VGLMAYDHWICYRW-PGLLACHOSA-N. The full InChI is InChI=1S/C26H37N9O7S/c1-13(7-15(37)10-34-12-29-30-31-34)19-20-14(2)22(21(26(41)42)35(20)25(19)40)43-16-8-18(28-9-16)24(39)33-5-3-32(4-6-33)23(38)17(27)11-36/h12-14,16-20,28,36H,3-11,27H2,1-2H3,(H,41,42)/t13-,14+,16-,17-,18-,19+,20+/m0/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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,5S)-5-[4-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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 619.71 g/mol, XLogP of -2.50, 11 rotatable bonds, 4 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-[(2S)-2-amino-3-hydroxypropanoyl]piperazine-1-carbonyl]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 161291858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).