Sialokinin I
[CAS# 152923-41-6]

Identification

• Name: Sialokinin I
• Synonyms: (3S)-4-[[(1S)-5-Amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-Methylsulfanyl-Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]Pentyl]Amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2,4-Diamino-4-Oxo-Butanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Acetyl]Amino]-4-Oxo-Butanoic Acid; (3S)-4-[[(1S)-5-Amino-1-[[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-2-Oxoethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]Pentyl]Amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2,4-Diamino-1,4-Dioxobutyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-5-Amino-1-[[(1S)-1-(Benzyl)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]Amino]-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]Pentyl]Amino]-3-[[2-[[(2S,3R)-2-[[(2S)-2,4-Diamino-4-Keto-Butanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Acetyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₁H₇₇N₁₃O₁₅S
• Molecular Weight: 1144.31
• CAS Registry Number: 152923-41-6
• SMILES: [C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)[C@H](O)C)CC(=O)O)CCCCN)(C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
• InChI: 1S/C51H77N13O15S/c1-27(2)20-35(48(76)60-33(44(55)72)17-19-80-4)58-40(68)25-56-46(74)36(22-30-13-15-31(66)16-14-30)62-49(77)37(21-29-10-6-5-7-11-29)63-47(75)34(12-8-9-18-52)61-50(78)38(24-42(70)71)59-41(69)26-57-51(79)43(28(3)65)64-45(73)32(53)23-39(54)67/h5-7,10-11,13-16,27-28,32-38,43,65-66H,8-9,12,17-26,52-53H2,1-4H3,(H2,54,67)(H2,55,72)(H,56,74)(H,57,79)(H,58,68)(H,59,69)(H,60,76)(H,61,78)(H,62,77)(H,63,75)(H,64,73)(H,70,71)/t28-,32+,33+,34+,35+,36+,37+,38+,43+/m1/s1
• InChIKey: PTYGRHMEBKSLJX-FBCVKHONSA-N

Properties

• Density: 1.324g/cm³ (Cal.)
• Boiling point: 1640.859°C at 760 mmHg (Cal.)
• Flash point: 946.157°C (Cal.)