Ranakinin
[CAS# 139446-71-2]

Identification

• Name: Ranakinin
• Synonyms: (4S)-4-[[1-[(2S)-4-Amino-2-[[(2S)-1-[(2S)-2,6-Diaminohexanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Oxo-Butanoyl]Pyrrolidine-2-Carbonyl]Amino]-5-[[(1S)-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]-4-Guanidino-Butyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-4-[[[1-[(2S)-4-Amino-2-[[[(2S)-1-[(2S)-2,6-Diamino-1-Oxohexyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1,4-Dioxobutyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-5-[[(1S)-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]-4-Guanidinobutyl]Amino]-5-Oxopentanoic Acid; (4S)-4-[[1-[(2S)-4-Amino-2-[[(2S)-1-[(2S)-2,6-Diaminohexanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Keto-Butanoyl]Pyrrolidine-2-Carbonyl]Amino]-5-[[(1S)-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]-4-Guanidino-Butyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₆₂H₉₅N₁₇O₁₅S
• Molecular Weight: 1350.60
• CAS Registry Number: 139446-71-2
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N2C(CCC2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)CC(=O)N
• InChI: 1S/C62H95N17O15S/c1-35(2)30-43(56(89)72-40(52(66)85)24-29-95-3)71-50(82)34-70-53(86)44(32-37-18-20-38(80)21-19-37)75-57(90)45(31-36-12-5-4-6-13-36)76-54(87)41(15-9-26-69-62(67)68)73-55(88)42(22-23-51(83)84)74-58(91)48-17-11-28-79(48)61(94)46(33-49(65)81)77-59(92)47-16-10-27-78(47)60(93)39(64)14-7-8-25-63/h4-6,12-13,18-21,35,39-48,80H,7-11,14-17,22-34,63-64H2,1-3H3,(H2,65,81)(H2,66,85)(H,70,86)(H,71,82)(H,72,89)(H,73,88)(H,74,91)(H,75,90)(H,76,87)(H,77,92)(H,83,84)(H4,67,68,69)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48?/m0/s1
• InChIKey: YTZYDDAKFLJJQR-MYBMXRGGSA-N

Properties

• Density: 1.458g/cm³ (Cal.)