(2S)-2-{2-[(19S,20S)-4-carboxy-20-(2-carboxyethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21)-decaen-2-yl]acetamido}butanedioic acid

• ChemBase ID: 130448
• Molecular Formular: C38H41N5O9
• Molecular Mass: 711.76024
• Monoisotopic Mass: 711.29042792
• SMILES: CCc1c2/C=C/3\C(=C(C(=N3)/C(=C\3/[C@H]([C@@H](C(=N3)/C=c\3/c(c(/c(=C/c(c1C)[nH]2)/[nH]3)C=C)C)C)CCC(=O)O)/CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C
• Canonical SMILES: CCc1c2/C=C\3/N=C(C(=C3C)C(=O)O)/C(=C/3\N=C(/C=c/4\[nH]/c(=C\c(c1C)[nH]2)/c(C=C)c4C)[C@H]([C@@H]3CCC(=O)O)C)/CC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14+,28-13-,29-14-,35-23-,36-23+/t18-,22-,30-/m0/s1
• InChIKey: SIEXFRDYNDREBM-GPOMGCKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(19S,20S)-4-carboxy-20-(2-carboxyethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21)-decaen-2-yl]acetamido}butanedioic acid
• IUPAC Traditional name: talaporfin
• Synonyms: Talaporfin

Database IDs

• CAS Number: 110230-98-3
• PubChem SID: 162224727
• PubChem CID: 5486799
• Unique Ingredient Identifier: P4ROX5ELT2
• Wikipedia Title: Talaporfin

CALCULATED PROPERTIES

• Acid pKa: 2.3006315
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -1.1520822
• LogD (pH = 7.4): -6.761601
• Log P: 3.3485942
• Molar Refractivity: 189.2341 cm^3
• Polarizability: 75.53096 Å^3
• Polar Surface Area: 235.66 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: IV
• Legal Status: Rx-only