14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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

C46H66F3N7O11 — CID 123734294

About 14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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 123734294) has the molecular formula C46H66F3N7O11 and a molecular weight of 950.07 g/mol. Its IUPAC name is 14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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: 123734294
• Molecular Formula: C46H66F3N7O11
• Molecular Weight: 950.07 g/mol
• Exact Mass: 949.48
• IUPAC Name: 14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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(N)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/C46H66F3N7O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(60)55(2)34(27-57)42(63)54-40(50)44(65)51-26-38(61)56(3)39-29-19-21-36(59)31(24-29)30-22-28(18-20-35(30)58)23-32(45(66)67)52-41(62)33(53-43(39)64)25-46(47,48)49/h18-22,24,32-34,39-40,57-59H,4-17,23,25-27,50H2,1-3H3,(H,51,65)(H,52,62)(H,53,64)(H,54,63)(H,66,67)
• InChIKey: WOWFIBNEPBYURZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 281.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.07
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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 123734294) is 14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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(N)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-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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 WOWFIBNEPBYURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H66F3N7O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(60)55(2)34(27-57)42(63)54-40(50)44(65)51-26-38(61)56(3)39-29-19-21-36(59)31(24-29)30-22-28(18-20-35(30)58)23-32(45(66)67)52-41(62)33(53-43(39)64)25-46(47,48)49/h18-22,24,32-34,39-40,57-59H,4-17,23,25-27,50H2,1-3H3,(H,51,65)(H,52,62)(H,53,64)(H,54,63)(H,66,67).

What are the key properties of 14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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 950.07 g/mol, XLogP of 3.64, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[2-[[2-amino-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]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 123734294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).