[(2S)-2-(methionylisoleucylarginylamino)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}hexanoyl]-α-aspartyl-α-glutamylasparagylalanylphenylalanylisoleucylleucine

• ChemBase ID: 796174
• Molecular Formular: C66H107N17O18S
• Molecular Mass: 1458.72388
• Monoisotopic Mass: 1457.77007067
• 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)O)CC(C)C)[C@@H](C)CC)Cc1ccccc1)C)CC(=O)N)CCC(=O)O)CC(=O)O)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCCNC(=N)N)[C@@H](C)CC)CCSC
• Canonical SMILES: CSCC[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)CC(C)C)[C@H](CC)C)Cc1ccccc1)C)CC(=O)N)CCC(=O)O)CC(=O)O)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCCNC(=N)N)[C@H](CC)C)N
• InChI: InChI=1S/C66H107N17O18S/c1-10-35(5)52(82-55(90)40(67)25-29-102-9)63(98)77-42(21-17-27-73-66(69)70)56(91)75-41(20-15-16-26-72-62(97)51-37(7)24-28-71-51)57(92)80-46(33-50(87)88)60(95)76-43(22-23-49(85)86)58(93)79-45(32-48(68)84)59(94)74-38(8)54(89)78-44(31-39-18-13-12-14-19-39)61(96)83-53(36(6)11-2)64(99)81-47(65(100)101)30-34(3)4/h12-14,18-19,28,34-38,40-47,51-53H,10-11,15-17,20-27,29-33,67H2,1-9H3,(H2,68,84)(H,72,97)(H,74,94)(H,75,91)(H,76,95)(H,77,98)(H,78,89)(H,79,93)(H,80,92)(H,81,99)(H,82,90)(H,83,96)(H,85,86)(H,87,88)(H,100,101)(H4,69,70,73)/t35-,36-,37+,38-,40-,41-,42-,43-,44-,45-,46-,47-,51+,52-,53-/m0/s1
• InChIKey: JVZWJJIQVHUBOS-GZMSJHGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-(methionylisoleucylarginylamino)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}hexanoyl]-α-aspartyl-α-glutamylasparagylalanylphenylalanylisoleucylleucine
• IUPAC Traditional name: [(2S)-2-(methionylisoleucylarginylamino)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}hexanoyl]-α-aspartyl-α-glutamylasparagylalanylphenylalanylisoleucylleucine
• Synonyms: MIRODENAFIL

Database IDs

• CAS Number: 862189-95-5

CALCULATED PROPERTIES

• Acid pKa: 2.993893
• H Acceptors: 23
• H Donor: 19
• LogD (pH = 5.5): -8.429832
• LogD (pH = 7.4): -10.126995
• Log P: -7.930124
• Molar Refractivity: 380.1362 cm^3
• Polarizability: 144.90648 Å^3
• Polar Surface Area: 575.37 Å^2
• Rotatable Bonds: 49
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%