14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide

C49H63N11O9 — CID 156535199

About 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide

14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide (PubChem CID 156535199) has the molecular formula C49H63N11O9 and a molecular weight of 950.11 g/mol. Its IUPAC name is 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide.

Molecular Properties

• Compound Name: 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide
• PubChem CID: 156535199
• Molecular Formula: C49H63N11O9
• Molecular Weight: 950.11 g/mol
• Exact Mass: 949.48
• IUPAC Name: 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1cc(OCC(O)CN)c2O
• InChI: InChI=1S/C49H63N11O9/c1-26-40(27(2)56-43(55-26)30-9-11-32(12-10-30)49(4,5)6)46(65)58-36(14-15-50)48(67)60(7)41-31-22-35(42(62)39(23-31)69-25-33(61)24-53)34-20-29(8-13-38(34)68-19-17-52)21-37(45(64)54-18-16-51)59-44(63)28(3)57-47(41)66/h8-13,20,22-23,28,33,36-37,41,61-62H,14-15,17-19,21,24-25,50,52-53H2,1-7H3,(H,54,64)(H,57,66)(H,58,65)(H,59,63)
• InChIKey: WPNGICSRSVTRRI-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 323.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.11
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

The IUPAC name of 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide (CID 156535199) is 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide.

What is the SMILES notation for 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

The canonical SMILES for 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1cc(OCC(O)CN)c2O.

What is the InChIKey of 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

The InChIKey is WPNGICSRSVTRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N11O9/c1-26-40(27(2)56-43(55-26)30-9-11-32(12-10-30)49(4,5)6)46(65)58-36(14-15-50)48(67)60(7)41-31-22-35(42(62)39(23-31)69-25-33(61)24-53)34-20-29(8-13-38(34)68-19-17-52)21-37(45(64)54-18-16-51)59-44(63)28(3)57-47(41)66/h8-13,20,22-23,28,33,36-37,41,61-62H,14-15,17-19,21,24-25,50,52-53H2,1-7H3,(H,54,64)(H,57,66)(H,58,65)(H,59,63).

What are the key properties of 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide has a molecular weight of 950.11 g/mol, XLogP of 1.30, 16 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-aminoethoxy)-17-(3-amino-2-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide is sourced from PubChem (CID 156535199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).