3-[5-(2-carboxyethyl)-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaen-9-yl]propanoic acid

• ChemBase ID: 158733
• Molecular Formular: C34H42N4O4Zn
• Molecular Mass: 636.10168
• Monoisotopic Mass: 634.24974784
• SMILES: Cc1c2CC3NC(Cc4c(c(c5n4[Zn]n2c(c1CCC(=O)O)CC1NC(C5)C(=C1CCC(=O)O)C)C=C)C)C(=C3C)C=C
• Canonical SMILES: C=CC1=C(C)C2NC1Cc1c(C)c(c3n1[Zn]n1c(C2)c(C)c(c1CC1NC(C3)C(=C1CCC(=O)O)C)CCC(=O)O)C=C
• InChI: InChI=1S/C34H42N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,25,28-29,32,35,38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q-2;+2
• InChIKey: GTRPGJCQYYBWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-carboxyethyl)-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-9-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2-carboxyethyl)-15,20-diethenyl-4,10,14,19-tetramethyl-21,23,24,25-tetraaza-22-zincahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-9-yl]propanoic acid
• Synonyms: 8,13-Divinyl-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid zinc derivative; 3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphinedipropionic acid; Protoporphyrin IX zinc(II) complex; Protoporphyrin IX zinc(II); 3,7,12,17-四甲基-8,13-二乙烯基-2,18-卟吩二丙酸; 原卟啉 IX 锌(II) 络合物

Database IDs

• CAS Number: 15442-64-5
• EC Number: 239-455-7
• MDL Number: MFCD00011612
• PubChem SID: 162252869; 24857074
• PubChem CID: 71312672

CALCULATED PROPERTIES

• Acid pKa: 3.390558
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.057503
• LogD (pH = 7.4): -4.0477552
• Log P: -4.047751
• Molar Refractivity: 169.1296 cm^3
• Polarizability: 66.29492 Å^3
• Polar Surface Area: 108.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 426 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C34H32N4O4Zn

DETAILS

Sigma Aldrich - 282820

Application
Inhibits soluble guanylate cyclase.1
Packaging
50, 250 mg in glass bottle