(2R,3R)-N-[(5S)-5-[(histidyltyrosyl-α-aspartylarginyl)amino]-6-oxo-6-({[(2S)-1-oxo-3-selanyl-1-(α-glutamylasparagylisoleucylasparagylisoleucyl)propan-2-yl]amino}glutamyl)hexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide

• ChemBase ID: 797539
• Molecular Formular: C70H108N22O22Se
• Molecular Mass: 1688.70072
• Monoisotopic Mass: 1688.71737421
• SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)[C@@H](C)CC)CC(=O)N)[C@@H](C)CC)C[SeH])CCC(=O)N)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCCNC(=N)N)CC(=O)O)Cc1ccc(O)cc1)Cc1c[nH]cn1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)[C@H](CC)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)N)Cc1ccc(cc1)O)CC(=O)O)CCCNC(=N)N)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCC(=O)N)C[SeH])C
• InChI: InChI=1S/C70H108N22O22Se/c1-6-33(3)55(67(111)88-45(27-50(73)95)62(106)85-43(69(113)114)18-20-52(97)98)91-64(108)46(28-51(74)96)89-68(112)56(34(4)7-2)92-65(109)48(31-115)90-60(104)42(17-19-49(72)94)84-58(102)40(11-8-9-22-79-66(110)54-35(5)21-24-78-54)82-59(103)41(12-10-23-80-70(75)76)83-63(107)47(29-53(99)100)87-61(105)44(25-36-13-15-38(93)16-14-36)86-57(101)39(71)26-37-30-77-32-81-37/h13-16,24,30,32-35,39-48,54-56,93,115H,6-12,17-23,25-29,31,71H2,1-5H3,(H2,72,94)(H2,73,95)(H2,74,96)(H,77,81)(H,79,110)(H,82,103)(H,83,107)(H,84,102)(H,85,106)(H,86,101)(H,87,105)(H,88,111)(H,89,112)(H,90,104)(H,91,108)(H,92,109)(H,97,98)(H,99,100)(H,113,114)(H4,75,76,80)/t33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,54+,55-,56-/m0/s1
• InChIKey: OZOQAIFFKMTBIA-JXNDYDTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-N-[(5S)-5-[(histidyltyrosyl-α-aspartylarginyl)amino]-6-oxo-6-({[(2S)-1-oxo-3-selanyl-1-(α-glutamylasparagylisoleucylasparagylisoleucyl)propan-2-yl]amino}glutamyl)hexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• IUPAC Traditional name: (2R,3R)-N-[(5S)-5-(histidyltyrosyl-α-aspartylarginylamino)-6-oxo-6-({[(2R)-1-oxo-3-selanyl-1-(α-glutamylasparagylisoleucylasparagylisoleucyl)propan-2-yl]amino}glutamyl)hexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• Synonyms: HYDROQUININE

Database IDs

• CAS Number: 522-66-7

CALCULATED PROPERTIES

• Acid pKa: 2.792182
• H Acceptors: 29
• H Donor: 25
• LogD (pH = 5.5): -16.505095
• LogD (pH = 7.4): -17.760544
• Log P: -16.356932
• Molar Refractivity: 419.068 cm^3
• Polarizability: 154.5228 Å^3
• Polar Surface Area: 739.56 Å^2
• Rotatable Bonds: 54
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%