28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid

C42H50N8O8 — CID 123679740

About 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid

28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid (PubChem CID 123679740) has the molecular formula C42H50N8O8 and a molecular weight of 794.91 g/mol. Its IUPAC name is 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid.

Molecular Properties

• Compound Name: 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid
• PubChem CID: 123679740
• Molecular Formula: C42H50N8O8
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.38
• IUPAC Name: 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid
• SMILES: CNC(C)C(=O)NC1Cc2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(C(=O)O)NC(=O)C(CCc2ccccc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C42H50N8O8/c1-27(43-2)38(51)45-35-23-29-12-17-33(18-13-29)58-26-31-25-49(48-47-31)21-22-57-32-15-10-30(11-16-32)24-36(42(55)56)46-39(52)34(19-14-28-7-4-3-5-8-28)44-40(53)37-9-6-20-50(37)41(35)54/h3-5,7-8,10-13,15-18,25,27,34-37,43H,6,9,14,19-24,26H2,1-2H3,(H,44,53)(H,45,51)(H,46,52)(H,55,56)
• InChIKey: CVKBULXLWXPZBE-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 206.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid?

The IUPAC name of 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid (CID 123679740) is 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid.

What is the SMILES notation for 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid?

The canonical SMILES for 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid is CNC(C)C(=O)NC1Cc2ccc(cc2)OCc2cn(nn2)CCOc2ccc(cc2)CC(C(=O)O)NC(=O)C(CCc2ccccc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid?

The InChIKey is CVKBULXLWXPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N8O8/c1-27(43-2)38(51)45-35-23-29-12-17-33(18-13-29)58-26-31-25-49(48-47-31)21-22-57-32-15-10-30(11-16-32)24-36(42(55)56)46-39(52)34(19-14-28-7-4-3-5-8-28)44-40(53)37-9-6-20-50(37)41(35)54/h3-5,7-8,10-13,15-18,25,27,34-37,43H,6,9,14,19-24,26H2,1-2H3,(H,44,53)(H,45,51)(H,46,52)(H,55,56).

What are the key properties of 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid?

28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid has a molecular weight of 794.91 g/mol, XLogP of 1.81, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[2-(methylamino)propanoylamino]-18,21,27-trioxo-19-(2-phenylethyl)-2,10-dioxa-5,6,7,17,20,26-hexazapentacyclo[28.2.2.211,14.14,7.022,26]heptatriaconta-1(33),4(37),5,11,13,30(34),31,35-octaene-16-carboxylic acid is sourced from PubChem (CID 123679740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).