14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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

C49H63N11O8 — CID 156534803

About 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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 156534803) has the molecular formula C49H63N11O8 and a molecular weight of 934.11 g/mol. Its IUPAC name is 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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: 156534803
• Molecular Formula: C49H63N11O8
• Molecular Weight: 934.11 g/mol
• Exact Mass: 933.49
• IUPAC Name: 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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: CCCCCOc1ccc(-c2nc(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)cc1
• InChI: InChI=1S/C49H63N11O8/c1-6-7-8-23-66-35-13-10-33(11-14-35)44-55-29(2)42(30(3)56-44)47(63)58-38(17-18-50)49(65)60(5)43-34-12-16-41(68-25-21-53)37(28-34)36-26-32(9-15-40(36)67-24-20-52)27-39(46(62)54-22-19-51)59-45(61)31(4)57-48(43)64/h9-16,26,28,31,38-39,43H,6-8,17-18,20-25,27,50,52-53H2,1-5H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61)
• InChIKey: LFZSVPAWRMLOML-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 292.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.11
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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]-3,18-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-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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 156534803) is 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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 CCCCCOc1ccc(-c2nc(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)cc1.

What is the InChIKey of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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 LFZSVPAWRMLOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N11O8/c1-6-7-8-23-66-35-13-10-33(11-14-35)44-55-29(2)42(30(3)56-44)47(63)58-38(17-18-50)49(65)60(5)43-34-12-16-41(68-25-21-53)37(28-34)36-26-32(9-15-40(36)67-24-20-52)27-39(46(62)54-22-19-51)59-45(61)31(4)57-48(43)64/h9-16,26,28,31,38-39,43H,6-8,17-18,20-25,27,50,52-53H2,1-5H3,(H,54,62)(H,57,64)(H,58,63)(H,59,61).

What are the key properties of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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-[[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidine-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 934.11 g/mol, XLogP of 2.50, 20 rotatable bonds, 7 hydrogen bond donors, and 14 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]-3,18-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 156534803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).