(1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)

• ChemBase ID: 1944
• Molecular Formular: C35H39CuN4O4+++
• Molecular Mass: 643.25456
• Monoisotopic Mass: 642.22672825
• SMILES: CCC1=C(C)C2=CC3=C(CC)C(=C4C=C5C(=C(CCC(=O)O)C6=[N+]5[Cu@@]5(n7c(=CC1=[N+]25)c(C)c(CCC(=O)O)c7=C6)[N+]34C)C)C
• Canonical SMILES: CCC1=C(C)C2=CC3=C(CC)C(=C4[N+]3([Cu@]35[N+]2=C1C=c1c(C)c(c(=CC2=[N+]5C(=C4)C(=C2CCC(=O)O)C)n31)CCC(=O)O)C)C
• InChI: InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+4/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-
• InChIKey: RDSHXUIGVQAIDP-ZHZUXMKXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)
• IUPAC Traditional name: (1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)
• Synonyms: N-Methylmesoporphyrin Containing Copper

Database IDs

• PubChem SID: 160965399; 46505158
• PubChem CID: 5162683

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8707297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1641188
• LogD (pH = 7.4): -0.1610659
• Log P: -1.3990226
• Molar Refractivity: 184.4367 cm^3
• Polarizability: 70.13652 Å^3
• Polar Surface Area: 87.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.03
• LOG S: -5.92
• Solubility (Water): 9.06e-04 g/l

DETAILS

DrugBank - DB02188

Drug information: experimental