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

C26H38N10O5S — CID 170349040

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

(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349040) has the molecular formula C26H38N10O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349040
• Molecular Formula: C26H38N10O5S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.27
• IUPAC Name: (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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(C5CCNC5)CC4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C26H38N10O5S/c1-14-21-20(15(2)30-19(37)12-35-13-29-31-32-35)25(39)36(21)22(26(40)41)23(14)42-17-9-18(28-11-17)24(38)34-7-5-33(6-8-34)16-3-4-27-10-16/h13-18,20-21,27-28H,3-12H2,1-2H3,(H,30,37)(H,40,41)/t14-,15-,16?,17+,18+,20-,21-/m1/s1
• InChIKey: YOXZUIHTRFYTFJ-XMJOUTKVSA-N
• XLogP: -2.08
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349040) is (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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(C5CCNC5)CC4)C3)[C@H](C)[C@H]12.

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

The InChIKey is YOXZUIHTRFYTFJ-XMJOUTKVSA-N. The full InChI is InChI=1S/C26H38N10O5S/c1-14-21-20(15(2)30-19(37)12-35-13-29-31-32-35)25(39)36(21)22(26(40)41)23(14)42-17-9-18(28-11-17)24(38)34-7-5-33(6-8-34)16-3-4-27-10-16/h13-18,20-21,27-28H,3-12H2,1-2H3,(H,30,37)(H,40,41)/t14-,15-,16?,17+,18+,20-,21-/m1/s1.

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

(4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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 602.72 g/mol, XLogP of -2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-4-methyl-7-oxo-3-[(3S,5S)-5-(4-pyrrolidin-3-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]sulfanyl-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 170349040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).