acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate

C24H36N4O6 — CID 172910925

About acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate

acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate (PubChem CID 172910925) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate.

Molecular Properties

• Compound Name: acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
• PubChem CID: 172910925
• Molecular Formula: C24H36N4O6
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.26
• IUPAC Name: acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate
• SMILES: CC(=O)O.COC(=O)C[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCCC3)c(=O)n1C2
• InChI: InChI=1S/C22H32N4O4.C2H4O2/c1-30-20(27)10-18(23)22(29)25-11-15-9-17(14-25)19-6-5-16(21(28)26(19)12-15)13-24-7-3-2-4-8-24;1-2(3)4/h5-6,15,17-18H,2-4,7-14,23H2,1H3;1H3,(H,3,4)/t15-,17+,18-;/m0./s1
• InChIKey: JSWSZKVQWHECOS-KLWZODLKSA-N
• XLogP: 0.76
• TPSA: 135.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?

The IUPAC name of acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate (CID 172910925) is acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate.

What is the SMILES notation for acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?

The canonical SMILES for acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate is CC(=O)O.COC(=O)C[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)c1ccc(CN3CCCCC3)c(=O)n1C2.

What is the InChIKey of acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?

The InChIKey is JSWSZKVQWHECOS-KLWZODLKSA-N. The full InChI is InChI=1S/C22H32N4O4.C2H4O2/c1-30-20(27)10-18(23)22(29)25-11-15-9-17(14-25)19-6-5-16(21(28)26(19)12-15)13-24-7-3-2-4-8-24;1-2(3)4/h5-6,15,17-18H,2-4,7-14,23H2,1H3;1H3,(H,3,4)/t15-,17+,18-;/m0./s1.

What are the key properties of acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate?

acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate has a molecular weight of 476.57 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;methyl (3S)-3-amino-4-oxo-4-[(1R,9S)-6-oxo-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanoate is sourced from PubChem (CID 172910925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).