7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride

C147H223B2Br3Cl3N16O30P-2 — CID 160822033

About 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride

7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride (PubChem CID 160822033) has the molecular formula C147H223B2Br3Cl3N16O30P-2 and a molecular weight of 3093.15 g/mol. Its IUPAC name is 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride.

Molecular Properties

• Compound Name: 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride
• PubChem CID: 160822033
• Molecular Formula: C147H223B2Br3Cl3N16O30P-2
• Molecular Weight: 3093.15 g/mol
• Exact Mass: 3087.30
• IUPAC Name: 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride
• SMILES: C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1)NC(=O)c1cc[n+](Cc2ccccc2C)cc1.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)CCCCCC(=O)C(N)CCCCN.C=C(C)C(=O)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.Cl.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[Br-].[PH-2]
• InChI: InChI=1S/C42H49BN4O6.C27H34N4O4.C25H44N2O6.C16H30N2O6.C15H28N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH4O.2BrH.3ClH.HP/c1-31(2)39(48)18-5-4-6-19-40(49)38(45-42(51)34-22-27-46(28-23-34)29-35-14-8-7-13-32(35)3)17-11-12-24-44-41(50)33-20-25-47(26-21-33)30-36-15-9-10-16-37(36)43(52)53;1-20(2)24(32)9-4-3-5-10-25(33)23(31-27(35)22-13-18-29-19-14-22)8-6-7-15-30-26(34)21-11-16-28-17-12-21;1-18(2)20(28)15-10-9-11-16-21(29)19(27-23(31)33-25(6,7)8)14-12-13-17-26-22(30)32-24(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-12(2)14(18)9-4-3-5-10-15(19)13(17)8-6-7-11-16;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;1-2;;;;;;/h7-10,13-16,20-23,25-28,38,52-53H,1,4-6,11-12,17-19,24,29-30H2,2-3H3;11-14,16-19,23H,1,3-10,15H2,2H3,(H,30,34)(H,31,35);19H,1,9-17H2,2-8H3,(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);13H,1,3-11,16-17H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);2H,1H3;6*1H/q;;;;;;;;;;;;;;-2
• InChIKey: UIFPZXHEBLDHHQ-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 723.59 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 78
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3093.15
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride?

The IUPAC name of 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride (CID 160822033) is 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride.

What is the SMILES notation for 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride?

The canonical SMILES for 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride is C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1)NC(=O)c1cc[n+](Cc2ccccc2C)cc1.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)CCCCCC(=O)C(N)CCCCN.C=C(C)C(=O)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.Cl.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[Br-].[Br-].[PH-2].

What is the InChIKey of 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride?

The InChIKey is UIFPZXHEBLDHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49BN4O6.C27H34N4O4.C25H44N2O6.C16H30N2O6.C15H28N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH4O.2BrH.3ClH.HP/c1-31(2)39(48)18-5-4-6-19-40(49)38(45-42(51)34-22-27-46(28-23-34)29-35-14-8-7-13-32(35)3)17-11-12-24-44-41(50)33-20-25-47(26-21-33)30-36-15-9-10-16-37(36)43(52)53;1-20(2)24(32)9-4-3-5-10-25(33)23(31-27(35)22-13-18-29-19-14-22)8-6-7-15-30-26(34)21-11-16-28-17-12-21;1-18(2)20(28)15-10-9-11-16-21(29)19(27-23(31)33-25(6,7)8)14-12-13-17-26-22(30)32-24(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-12(2)14(18)9-4-3-5-10-15(19)13(17)8-6-7-11-16;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;1-2;;;;;;/h7-10,13-16,20-23,25-28,38,52-53H,1,4-6,11-12,17-19,24,29-30H2,2-3H3;11-14,16-19,23H,1,3-10,15H2,2H3,(H,30,34)(H,31,35);19H,1,9-17H2,2-8H3,(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);13H,1,3-11,16-17H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);2H,1H3;6*1H/q;;;;;;;;;;;;;;-2.

What are the key properties of 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride?

7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride has a molecular weight of 3093.15 g/mol, XLogP of 15.33, 78 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-2-methylhept-1-en-3-one;2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;[2-(bromomethyl)phenyl]boronic acid;tert-butyl N-[13-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-6,12-dioxotetradec-13-en-5-yl]carbamate;10,14-diamino-2-methyltetradec-1-ene-3,9-dione;methanol;N-[13-methyl-6,12-dioxo-5-(pyridine-4-carbonylamino)tetradec-13-enyl]pyridine-4-carboxamide;[2-[[4-[[13-methyl-5-[[1-[(2-methylphenyl)methyl]pyridin-1-ium-4-carbonyl]amino]-6,12-dioxotetradec-13-enyl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid;phosphorus(2-) monohydride;pyridine-4-carboxylic acid;dibromide;trihydrochloride is sourced from PubChem (CID 160822033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).