14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C45H56N8O9 — CID 156534947

About 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 156534947) has the molecular formula C45H56N8O9 and a molecular weight of 852.99 g/mol. Its IUPAC name is 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-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-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 156534947
• Molecular Formula: C45H56N8O9
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.42
• IUPAC Name: 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCCOc1ccc(-c2nc(C)c(C(=O)NC(CCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4O)c(C)n2)cc1
• InChI: InChI=1S/C45H56N8O9/c1-6-7-8-20-61-31-13-10-29(11-14-31)40-48-25(2)38(26(3)49-40)42(56)51-34(17-18-46)44(58)53(5)39-30-12-15-36(54)32(24-30)33-22-28(9-16-37(33)62-21-19-47)23-35(45(59)60)52-41(55)27(4)50-43(39)57/h9-16,22,24,27,34-35,39,54H,6-8,17-21,23,46-47H2,1-5H3,(H,50,57)(H,51,56)(H,52,55)(H,59,60)
• InChIKey: UZIBEOVMUPGEAC-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 261.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-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-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 156534947) is 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-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-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-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-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCCOc1ccc(-c2nc(C)c(C(=O)NC(CCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)O)Cc4ccc(OCCN)c(c4)-c4cc3ccc4O)c(C)n2)cc1.

What is the InChIKey of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-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 UZIBEOVMUPGEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N8O9/c1-6-7-8-20-61-31-13-10-29(11-14-31)40-48-25(2)38(26(3)49-40)42(56)51-34(17-18-46)44(58)53(5)39-30-12-15-36(54)32(24-30)33-22-28(9-16-37(33)62-21-19-47)23-35(45(59)60)52-41(55)27(4)50-43(39)57/h9-16,22,24,27,34-35,39,54H,6-8,17-21,23,46-47H2,1-5H3,(H,50,57)(H,51,56)(H,52,55)(H,59,60).

What are the key properties of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-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 852.99 g/mol, XLogP of 3.32, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-18-hydroxy-11-methyl-10,13-dioxo-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 156534947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).