[5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate

C23H31N7O4S — CID 70604926

About [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate

[5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 70604926) has the molecular formula C23H31N7O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 70604926
• Molecular Formula: C23H31N7O4S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.22
• IUPAC Name: [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCn1nnnc1C1N2C(=O)C(NC(=O)Cc3ccccc3CN)[C@H]2SC1(C)C
• InChI: InChI=1S/C23H31N7O4S/c1-22(2,3)21(33)34-12-29-18(26-27-28-29)17-23(4,5)35-20-16(19(32)30(17)20)25-15(31)10-13-8-6-7-9-14(13)11-24/h6-9,16-17,20H,10-12,24H2,1-5H3,(H,25,31)/t16?,17?,20-/m1/s1
• InChIKey: YUNSFXIYCZJLEN-LBXVMSDZSA-N
• XLogP: 1.14
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate (CID 70604926) is [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1nnnc1C1N2C(=O)C(NC(=O)Cc3ccccc3CN)[C@H]2SC1(C)C.

What is the InChIKey of [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is YUNSFXIYCZJLEN-LBXVMSDZSA-N. The full InChI is InChI=1S/C23H31N7O4S/c1-22(2,3)21(33)34-12-29-18(26-27-28-29)17-23(4,5)35-20-16(19(32)30(17)20)25-15(31)10-13-8-6-7-9-14(13)11-24/h6-9,16-17,20H,10-12,24H2,1-5H3,(H,25,31)/t16?,17?,20-/m1/s1.

What are the key properties of [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?

[5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 501.61 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(5R)-6-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 70604926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).