14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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

C49H63N11O10 — CID 156534848

About 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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 156534848) has the molecular formula C49H63N11O10 and a molecular weight of 966.11 g/mol. Its IUPAC name is 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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: 156534848
• Molecular Formula: C49H63N11O10
• Molecular Weight: 966.11 g/mol
• Exact Mass: 965.48
• IUPAC Name: 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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: Cc1nc(-c2ccc(OC(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(OCC(O)CN)c(c2)-c2cc1ccc2OCC(O)CN
• InChI: InChI=1S/C49H63N11O10/c1-26(2)70-35-11-8-31(9-12-35)44-55-27(3)42(28(4)56-44)47(65)58-38(15-16-50)49(67)60(6)43-32-10-14-41(69-25-34(62)23-53)37(21-32)36-19-30(7-13-40(36)68-24-33(61)22-52)20-39(46(64)54-18-17-51)59-45(63)29(5)57-48(43)66/h7-14,19,21,26,29,33-34,38-39,43,61-62H,15-16,18,20,22-25,50,52-53H2,1-6H3,(H,54,64)(H,57,66)(H,58,65)(H,59,63)
• InChIKey: BNHHNKGFWZBRIE-UHFFFAOYSA-N
• XLogP: 0.44
• TPSA: 332.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.11
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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 156534848) is 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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 Cc1nc(-c2ccc(OC(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(OCC(O)CN)c(c2)-c2cc1ccc2OCC(O)CN.

What is the InChIKey of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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 BNHHNKGFWZBRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N11O10/c1-26(2)70-35-11-8-31(9-12-35)44-55-27(3)42(28(4)56-44)47(65)58-38(15-16-50)49(67)60(6)43-32-10-14-41(69-25-34(62)23-53)37(21-32)36-19-30(7-13-40(36)68-24-33(61)22-52)20-39(46(64)54-18-17-51)59-45(63)29(5)57-48(43)66/h7-14,19,21,26,29,33-34,38-39,43,61-62H,15-16,18,20,22-25,50,52-53H2,1-6H3,(H,54,64)(H,57,66)(H,58,65)(H,59,63).

What are the key properties of 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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 966.11 g/mol, XLogP of 0.44, 19 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[4,6-dimethyl-2-(4-propan-2-yloxyphenyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(3-amino-2-hydroxypropoxy)-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 156534848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).