Angiopeptin
[CAS# 113294-82-9]

Identification

• Name: Angiopeptin
• Synonyms: (2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-Amino-3-(2-Naphthyl)Propanoyl]Amino]-3-Sulfanyl-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-Carbamoyl-2-Hydroxy-Propyl]Amino]-2-Oxo-1-(Sulfanylmethyl)Ethyl]Carbamoyl]Butyl]Hexanamide; (2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-Amino-3-(2-Naphthyl)-1-Oxopropyl]Amino]-3-Mercapto-1-Oxopropyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-N-[(1S)-1-[[[(1R)-2-[[(1S,2R)-1-Carbamoyl-2-Hydroxypropyl]Amino]-1-(Mercaptomethyl)-2-Oxoethyl]Amino]-Oxomethyl]Butyl]Hexanamide; (2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-Amino-3-(2-Naphthyl)Propanoyl]Amino]-3-Mercapto-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-N-[(1S)-1-[[(1R)-2-[[(1S,2R)-1-Carbamoyl-2-Hydroxy-Propyl]Amino]-2-Keto-1-(Mercaptomethyl)Ethyl]Carbamoyl]Butyl]Hexanamide
• Molecular Formula: C₅₄H₇₁N₁₁O₁₀S₂
• Molecular Weight: 1098.34
• CAS Registry Number: 113294-82-9
• SMILES: [C@@H](C)([C@H](NC([C@H](CS)NC(=O)[C@H](CCC)NC([C@H](CCCCN)NC([C@@H](CC1=C[NH]C2=C1C=CC=C2)NC([C@@H](NC([C@@H](NC([C@@H](CC3=CC=C4C(=C3)C=CC=C4)N)=O)CS)=O)CC5=CC=C(C=C5)O)=O)=O)=O)=O)C(N)=O)O
• InChI: 1S/C54H71N11O10S2/c1-3-10-40(49(70)64-45(29-77)54(75)65-46(30(2)66)47(57)68)59-50(71)41(15-8-9-22-55)60-52(73)43(26-35-27-58-39-14-7-6-13-37(35)39)62-51(72)42(25-31-17-20-36(67)21-18-31)61-53(74)44(28-76)63-48(69)38(56)24-32-16-19-33-11-4-5-12-34(33)23-32/h4-7,11-14,16-21,23,27,30,38,40-46,58,66-67,76-77H,3,8-10,15,22,24-26,28-29,55-56H2,1-2H3,(H2,57,68)(H,59,71)(H,60,73)(H,61,74)(H,62,72)(H,63,69)(H,64,70)(H,65,75)/t30-,38-,40+,41+,42+,43-,44+,45+,46+/m1/s1
• InChIKey: RLNIYTXNFXRFKR-ONAWYWRUSA-N

Properties

• Density: 1.324g/cm³ (Cal.)
• Boiling point: 1502.546°C at 760 mmHg (Cal.)
• Flash point: 862.509°C (Cal.)