14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide

C52H69N11O8 — CID 156534787

About 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide

14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide (PubChem CID 156534787) has the molecular formula C52H69N11O8 and a molecular weight of 976.19 g/mol. Its IUPAC name is 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide.

Molecular Properties

• Compound Name: 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide
• PubChem CID: 156534787
• Molecular Formula: C52H69N11O8
• Molecular Weight: 976.19 g/mol
• Exact Mass: 975.53
• IUPAC Name: 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide
• SMILES: CCCCc1ccc(Oc2nc(C)c(C(=O)NC(CCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1CCCC
• InChI: InChI=1S/C52H69N11O8/c1-7-9-11-35-14-16-38(29-36(35)12-10-8-2)71-52-59-31(3)45(32(4)60-52)49(66)61-41(19-20-53)51(68)63(6)46-37-15-18-44(70-26-23-56)40(30-37)39-27-34(13-17-43(39)69-25-22-55)28-42(48(65)57-24-21-54)62-47(64)33(5)58-50(46)67/h13-18,27,29-30,33,41-42,46H,7-12,19-20,22-26,28,53,55-56H2,1-6H3,(H,57,65)(H,58,67)(H,61,66)(H,62,64)
• InChIKey: YKMYGAQDQSWXMP-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 292.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.19
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?

The IUPAC name of 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide (CID 156534787) is 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide.

What is the SMILES notation for 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?

The canonical SMILES for 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide is CCCCc1ccc(Oc2nc(C)c(C(=O)NC(CCN)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1CCCC.

What is the InChIKey of 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?

The InChIKey is YKMYGAQDQSWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N11O8/c1-7-9-11-35-14-16-38(29-36(35)12-10-8-2)71-52-59-31(3)45(32(4)60-52)49(66)61-41(19-20-53)51(68)63(6)46-37-15-18-44(70-26-23-56)40(30-37)39-27-34(13-17-43(39)69-25-22-55)28-42(48(65)57-24-21-54)62-47(64)33(5)58-50(46)67/h13-18,27,29-30,33,41-42,46H,7-12,19-20,22-26,28,53,55-56H2,1-6H3,(H,57,65)(H,58,67)(H,61,66)(H,62,64).

What are the key properties of 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide?

14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide has a molecular weight of 976.19 g/mol, XLogP of 3.75, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[2-(3,4-dibutylphenoxy)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-carboxamide is sourced from PubChem (CID 156534787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).