Phenylalanyl-cyclo(cysteinyltyrosyl-tryptophyl-ornithyl-threonyl-penicillamine)threoninamide
[CAS# 103429-31-8]

Identification

• Name: Phenylalanyl-cyclo(cysteinyltyrosyl-tryptophyl-ornithyl-threonyl-penicillamine)threoninamide
• Synonyms: 19-[(2-Amino-3-Phenyl-Propanoyl)Amino]-10-(3-Aminopropyl)-N-(1-Carbamoyl-2-Hydroxy-Propyl)-7-(1-Hydroxyethyl)-16-[(4-Hydroxyphenyl)Methyl]-13-(1H-Indol-3-Ylmethyl)-3,3-Dimethyl-6,9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxamide; 19-[(2-Amino-1-Oxo-3-Phenylpropyl)Amino]-10-(3-Aminopropyl)-N-(1-Carbamoyl-2-Hydroxypropyl)-7-(1-Hydroxyethyl)-16-[(4-Hydroxyphenyl)Methyl]-13-(1H-Indol-3-Ylmethyl)-3,3-Dimethyl-6,9,12,15,18-Pentaoxo-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxamide; 19-[(2-Amino-3-Phenyl-Propanoyl)Amino]-10-(3-Aminopropyl)-N-(1-Carbamoyl-2-Hydroxy-Propyl)-16-(4-Hydroxybenzyl)-7-(1-Hydroxyethyl)-13-(1H-Indol-3-Ylmethyl)-6,9,12,15,18-Pentaketo-3,3-Dimethyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxamide
• Molecular Formula: C₅₀H₆₇N₁₁O₁₁S₂
• Molecular Weight: 1062.27
• CAS Registry Number: 103429-31-8
• SMILES: C2=C(C1=C(C=CC=C1)[NH]2)CC5NC(C(CC3=CC=C(O)C=C3)NC(C(NC(C(CC4=CC=CC=C4)N)=O)CSSC(C)(C)C(NC(C(NC(C(NC5=O)CCCN)=O)C(C)O)=O)C(NC(C(C)O)C(N)=O)=O)=O)=O
• InChI: 1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)
• InChIKey: PZWWYAHWHHNCHO-UHFFFAOYSA-N

Properties

• Density: 1.423g/cm³ (Cal.)
• Boiling point: 1491.23°C at 760 mmHg (Cal.)
• Flash point: 855.665°C (Cal.)