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

C23H30N10O5S — CID 170349276

About (4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 170349276) has the molecular formula C23H30N10O5S and a molecular weight of 558.63 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 170349276
• Molecular Formula: C23H30N10O5S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.21
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-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)N4CC(N)(CC#N)C4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C23H30N10O5S/c1-11-17-16(12(2)28-15(34)7-32-10-27-29-30-32)21(36)33(17)18(22(37)38)19(11)39-13-5-14(26-6-13)20(35)31-8-23(25,9-31)3-4-24/h10-14,16-17,26H,3,5-9,25H2,1-2H3,(H,28,34)(H,37,38)/t11-,12?,13+,14+,16-,17-/m1/s1
• InChIKey: MQONRCNHMCLCMO-VOZURGEOSA-N
• XLogP: -2.13
• TPSA: 212.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 170349276) is (4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-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)N4CC(N)(CC#N)C4)C3)[C@H](C)[C@H]12.

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

The InChIKey is MQONRCNHMCLCMO-VOZURGEOSA-N. The full InChI is InChI=1S/C23H30N10O5S/c1-11-17-16(12(2)28-15(34)7-32-10-27-29-30-32)21(36)33(17)18(22(37)38)19(11)39-13-5-14(26-6-13)20(35)31-8-23(25,9-31)3-4-24/h10-14,16-17,26H,3,5-9,25H2,1-2H3,(H,28,34)(H,37,38)/t11-,12?,13+,14+,16-,17-/m1/s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[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-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 558.63 g/mol, XLogP of -2.13, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-[3-amino-3-(cyanomethyl)azetidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 170349276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).