14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C47H67F3N6O11 — CID 123525805

About 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 123525805) has the molecular formula C47H67F3N6O11 and a molecular weight of 949.08 g/mol. Its IUPAC name is 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 123525805
• Molecular Formula: C47H67F3N6O11
• Molecular Weight: 949.08 g/mol
• Exact Mass: 948.48
• IUPAC Name: 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(CC(F)(F)F)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C47H67F3N6O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39(60)55(3)36(28-57)44(64)52-29(2)42(62)51-27-40(61)56(4)41-31-20-22-38(59)33(25-31)32-23-30(19-21-37(32)58)24-34(46(66)67)53-43(63)35(54-45(41)65)26-47(48,49)50/h19-23,25,29,34-36,41,57-59H,5-18,24,26-28H2,1-4H3,(H,51,62)(H,52,64)(H,53,63)(H,54,65)(H,66,67)
• InChIKey: VDHBKDRJJPGQMF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 255.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.08
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 123525805) is 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(CC(F)(F)F)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is VDHBKDRJJPGQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67F3N6O11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-39(60)55(3)36(28-57)44(64)52-29(2)42(62)51-27-40(61)56(4)41-31-20-22-38(59)33(25-31)32-23-30(19-21-37(32)58)24-34(46(66)67)53-43(63)35(54-45(41)65)26-47(48,49)50/h19-23,25,29,34-36,41,57-59H,5-18,24,26-28H2,1-4H3,(H,51,62)(H,52,64)(H,53,63)(H,54,65)(H,66,67).

What are the key properties of 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 949.08 g/mol, XLogP of 4.75, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[2-[2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]acetyl]-methylamino]-3,18-dihydroxy-10,13-dioxo-11-(2,2,2-trifluoroethyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 123525805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).