(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid

C28H33N3O6 — CID 15975425

About (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid

(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid (PubChem CID 15975425) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid.

Molecular Properties

• Compound Name: (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid
• PubChem CID: 15975425
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid
• SMILES: CC(=O)N[C@@H]1Cc2ccc(cc2)Oc2cccc(c2)C[C@@H](C(=O)O)NC(=O)[C@H](C2CCCCC2)NC1=O
• InChI: InChI=1S/C28H33N3O6/c1-17(32)29-23-15-18-10-12-21(13-11-18)37-22-9-5-6-19(14-22)16-24(28(35)36)30-27(34)25(31-26(23)33)20-7-3-2-4-8-20/h5-6,9-14,20,23-25H,2-4,7-8,15-16H2,1H3,(H,29,32)(H,30,34)(H,31,33)(H,35,36)/t23-,24+,25+/m1/s1
• InChIKey: SUGLPJJYLNOPGC-DSITVLBTSA-N
• XLogP: 2.72
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid?

The IUPAC name of (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid (CID 15975425) is (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid.

What is the SMILES notation for (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid?

The canonical SMILES for (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid is CC(=O)N[C@@H]1Cc2ccc(cc2)Oc2cccc(c2)C[C@@H](C(=O)O)NC(=O)[C@H](C2CCCCC2)NC1=O.

What is the InChIKey of (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid?

The InChIKey is SUGLPJJYLNOPGC-DSITVLBTSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-17(32)29-23-15-18-10-12-21(13-11-18)37-22-9-5-6-19(14-22)16-24(28(35)36)30-27(34)25(31-26(23)33)20-7-3-2-4-8-20/h5-6,9-14,20,23-25H,2-4,7-8,15-16H2,1H3,(H,29,32)(H,30,34)(H,31,33)(H,35,36)/t23-,24+,25+/m1/s1.

What are the key properties of (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid?

(9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid has a molecular weight of 507.59 g/mol, XLogP of 2.72, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S,15R)-15-acetamido-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carboxylic acid is sourced from PubChem (CID 15975425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).