copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide

C49H37CuN11O4 — CID 58262272

About copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide

copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide (PubChem CID 58262272) has the molecular formula C49H37CuN11O4 and a molecular weight of 907.45 g/mol. Its IUPAC name is copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide
• PubChem CID: 58262272
• Molecular Formula: C49H37CuN11O4
• Molecular Weight: 907.45 g/mol
• Exact Mass: 906.23
• IUPAC Name: copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide
• SMILES: C=C(C)C(=O)Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(NC(=O)C(=C)C)cc41)-c1ccc(NC(=O)C(=C)C)cc1-3)c1ccc(NC(=O)C(=C)C)cc21.[Cu+2]
• InChI: InChI=1S/C49H39N11O4.Cu/c1-22(2)38(61)18-26-9-13-30-34(17-26)43-53-39(30)55-44-36-20-28(51-48(63)24(5)6)11-15-32(36)41(57-44)59-46-37-21-29(52-49(64)25(7)8)12-16-33(37)42(60-46)58-45-35-19-27(50-47(62)23(3)4)10-14-31(35)40(54-43)56-45;/h9-17,19-21H,1,3,5,7,18H2,2,4,6,8H3,(H5,50,51,52,53,54,55,56,57,58,59,60,62,63,64);/q;+2/p-2
• InChIKey: PTKNKSWXHKDYMF-UHFFFAOYSA-L
• XLogP: 8.36
• TPSA: 209.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.45
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide?

The IUPAC name of copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide (CID 58262272) is copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide.

What is the SMILES notation for copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide?

The canonical SMILES for copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide is C=C(C)C(=O)Cc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(NC(=O)C(=C)C)cc41)-c1ccc(NC(=O)C(=C)C)cc1-3)c1ccc(NC(=O)C(=C)C)cc21.[Cu+2].

What is the InChIKey of copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide?

The InChIKey is PTKNKSWXHKDYMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H39N11O4.Cu/c1-22(2)38(61)18-26-9-13-30-34(17-26)43-53-39(30)55-44-36-20-28(51-48(63)24(5)6)11-15-32(36)41(57-44)59-46-37-21-29(52-49(64)25(7)8)12-16-33(37)42(60-46)58-45-35-19-27(50-47(62)23(3)4)10-14-31(35)40(54-43)56-45;/h9-17,19-21H,1,3,5,7,18H2,2,4,6,8H3,(H5,50,51,52,53,54,55,56,57,58,59,60,62,63,64);/q;+2/p-2.

What are the key properties of copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide?

copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide has a molecular weight of 907.45 g/mol, XLogP of 8.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for copper 2-methyl-N-[15-(3-methyl-2-oxobut-3-enyl)-24,33-bis(2-methylprop-2-enoylamino)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]prop-2-enamide is sourced from PubChem (CID 58262272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).