14-[[4-amino-2-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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

C50H64N10O8 — CID 156535150

About 14-[[4-amino-2-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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 156535150) has the molecular formula C50H64N10O8 and a molecular weight of 933.12 g/mol. Its IUPAC name is 14-[[4-amino-2-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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: 156535150
• Molecular Formula: C50H64N10O8
• Molecular Weight: 933.12 g/mol
• Exact Mass: 932.49
• IUPAC Name: 14-[[4-amino-2-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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(-c2cc(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/C50H64N10O8/c1-6-7-8-23-66-36-13-10-34(11-14-36)40-26-30(2)44(31(3)56-40)48(63)58-39(17-18-51)50(65)60(5)45-35-12-16-43(68-25-21-54)38(29-35)37-27-33(9-15-42(37)67-24-20-53)28-41(47(62)55-22-19-52)59-46(61)32(4)57-49(45)64/h9-16,26-27,29,32,39,41,45H,6-8,17-18,20-25,28,51,53-54H2,1-5H3,(H,55,62)(H,57,64)(H,58,63)(H,59,61)
• InChIKey: YOEUKMYWUXVCHK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 279.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.12
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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 156535150) is 14-[[4-amino-2-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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(-c2cc(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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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 YOEUKMYWUXVCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N10O8/c1-6-7-8-23-66-36-13-10-34(11-14-36)40-26-30(2)44(31(3)56-40)48(63)58-39(17-18-51)50(65)60(5)45-35-12-16-43(68-25-21-54)38(29-35)37-27-33(9-15-42(37)67-24-20-53)28-41(47(62)55-22-19-52)59-46(61)32(4)57-49(45)64/h9-16,26-27,29,32,39,41,45H,6-8,17-18,20-25,28,51,53-54H2,1-5H3,(H,55,62)(H,57,64)(H,58,63)(H,59,61).

What are the key properties of 14-[[4-amino-2-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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 933.12 g/mol, XLogP of 3.11, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[2,4-dimethyl-6-(4-pentoxyphenyl)pyridine-3-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 156535150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).