14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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

C47H58N12O7 — CID 156534805

IUPAC14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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
SMILESCc1nc(-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(O)c(c2)-c2cc1ccc2OCCN=C(N)N
InChIInChI=1S/C47H58N12O7/c1-25-38(26(2)55-40(54-25)29-9-12-31(13-10-29)47(4,5)6)43(63)57-34(16-17-48)45(65)59(7)39-30-11-15-37(66-21-20-53-46(50)51)33(24-30)32-22-28(8-14-36(32)60)23-35(42(62)52-19-18-49)58-41(61)27(3)56-44(39)64/h8-15,22,24,27,34-35,39,60H,16-17,19-21,23,48H2,1-7H3,(H,52,62)(H,56,64)(H,57,63)(H,58,61)(H4,50,51,53)
InChIKeyXKXDAQMODZTNML-UHFFFAOYSA-N
MW903.06 g/mol
LogP1.92
Rot. Bonds13

About 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 156534805) has the molecular formula C47H58N12O7 and a molecular weight of 903.06 g/mol. Its IUPAC name is 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 Name14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 CID156534805
Molecular FormulaC47H58N12O7
Molecular Weight903.06 g/mol
Exact Mass902.46
IUPAC Name14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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
SMILESCc1nc(-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(O)c(c2)-c2cc1ccc2OCCN=C(N)N
InChIInChI=1S/C47H58N12O7/c1-25-38(26(2)55-40(54-25)29-9-12-31(13-10-29)47(4,5)6)43(63)57-34(16-17-48)45(65)59(7)39-30-11-15-37(66-21-20-53-46(50)51)33(24-30)32-22-28(8-14-36(32)60)23-35(42(62)52-19-18-49)58-41(61)27(3)56-44(39)64/h8-15,22,24,27,34-35,39,60H,16-17,19-21,23,48H2,1-7H3,(H,52,62)(H,56,64)(H,57,63)(H,58,61)(H4,50,51,53)
InChIKeyXKXDAQMODZTNML-UHFFFAOYSA-N
XLogP1.92
TPSA306.16 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.06
LogP ≤ 51.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 with MolForge

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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]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 156534805) is 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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(O)c(c2)-c2cc1ccc2OCCN=C(N)N.
What is the InChIKey of 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 XKXDAQMODZTNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N12O7/c1-25-38(26(2)55-40(54-25)29-9-12-31(13-10-29)47(4,5)6)43(63)57-34(16-17-48)45(65)59(7)39-30-11-15-37(66-21-20-53-46(50)51)33(24-30)32-22-28(8-14-36(32)60)23-35(42(62)52-19-18-49)58-41(61)27(3)56-44(39)64/h8-15,22,24,27,34-35,39,60H,16-17,19-21,23,48H2,1-7H3,(H,52,62)(H,56,64)(H,57,63)(H,58,61)(H4,50,51,53).
What are the key properties of 14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 903.06 g/mol, XLogP of 1.92, 13 rotatable bonds, 8 hydrogen bond donors, and 12 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]-N-(cyanomethyl)-18-[2-(diaminomethylideneamino)ethoxy]-3-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 156534805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).