14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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

C50H65N11O9 — CID 156535231

About 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 156535231) has the molecular formula C50H65N11O9 and a molecular weight of 964.14 g/mol. Its IUPAC name is 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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: 156535231
• Molecular Formula: C50H65N11O9
• Molecular Weight: 964.14 g/mol
• Exact Mass: 963.50
• IUPAC Name: 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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: COc1c(OCCN)cc2cc1-c1cc(cc(OCCN)c1OC)C(N(C)C(=O)C(CCN)NC(=O)c1c(C)nc(-c3ccc(C(C)(C)C)cc3)nc1C)C(=O)NC(C)C(=O)NC(C(=O)NCC#N)C2
• InChI: InChI=1S/C50H65N11O9/c1-27-40(28(2)57-44(56-27)31-10-12-33(13-11-31)50(4,5)6)47(64)59-36(14-15-51)49(66)61(7)41-32-25-35(43(68-9)39(26-32)70-21-18-54)34-22-30(24-38(42(34)67-8)69-20-17-53)23-37(46(63)55-19-16-52)60-45(62)29(3)58-48(41)65/h10-13,22,24-26,29,36-37,41H,14-15,17-21,23,51,53-54H2,1-9H3,(H,55,63)(H,58,65)(H,59,64)(H,60,62)
• InChIKey: IVGTXYSOMKMVGT-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 301.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.14
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	7
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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 156535231) is 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 COc1c(OCCN)cc2cc1-c1cc(cc(OCCN)c1OC)C(N(C)C(=O)C(CCN)NC(=O)c1c(C)nc(-c3ccc(C(C)(C)C)cc3)nc1C)C(=O)NC(C)C(=O)NC(C(=O)NCC#N)C2.

What is the InChIKey of 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 IVGTXYSOMKMVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N11O9/c1-27-40(28(2)57-44(56-27)31-10-12-33(13-11-31)50(4,5)6)47(64)59-36(14-15-51)49(66)61(7)41-32-25-35(43(68-9)39(26-32)70-21-18-54)34-22-30(24-38(42(34)67-8)69-20-17-53)23-37(46(63)55-19-16-52)60-45(62)29(3)58-48(41)65/h10-13,22,24-26,29,36-37,41H,14-15,17-21,23,51,53-54H2,1-9H3,(H,55,63)(H,58,65)(H,59,64)(H,60,62).

What are the key properties of 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 964.14 g/mol, XLogP of 2.25, 17 rotatable bonds, 7 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]-4,17-bis(2-aminoethoxy)-N-(cyanomethyl)-3,18-dimethoxy-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 156535231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).