(3S)-4-[(2S)-2-[[(2S)-6-Amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-Amino-4-Methylsulfanyl-1-Oxobutan-2-Yl]Amino]-4-Methyl-1-Oxopentan-2-Yl]Amino]-2-Oxoethyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-Hydroxy-1-Oxobutan-2-Yl]Amino]-1-Oxohexan-2-Yl]Carbamoyl]Pyrrolidin-1-Yl]-4-Oxo-3-[[(2S)-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Propanoyl]Amino]Butanoic Acid
[CAS# 73572-30-2]

Identification

• Name: (3S)-4-[(2S)-2-[[(2S)-6-Amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-Amino-4-Methylsulfanyl-1-Oxobutan-2-Yl]Amino]-4-Methyl-1-Oxopentan-2-Yl]Amino]-2-Oxoethyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-Hydroxy-1-Oxobutan-2-Yl]Amino]-1-Oxohexan-2-Yl]Carbamoyl]Pyrrolidin-1-Yl]-4-Oxo-3-[[(2S)-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Propanoyl]Amino]Butanoic Acid
• Synonyms: (3S)-4-[(2S)-2-[[(1S)-5-Amino-1-[[(1S,2R)-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]-2-Hydroxy-Propyl]Carbamoyl]Pentyl]Carbamoyl]Pyrrolidin-1-Yl]-4-Oxo-3-[[(2S)-2-[[(2S)-5-Oxopyrrolidine-2-Carbonyl]Amino]Propanoyl]Amino]Butanoic Acid; (3S)-4-[(2S)-2-[[[(1S)-5-Amino-1-[[[(1S,2R)-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]-2-Hydroxypropyl]Amino]-Oxomethyl]Pentyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-4-Oxo-3-[[(2S)-1-Oxo-2-[[Oxo-[(2S)-5-Oxo-2-Pyrrolidinyl]Methyl]Amino]Propyl]Amino]Butanoic Acid; (3S)-4-[(2S)-2-[[(1S)-5-Amino-1-[[(1S,2R)-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]-2-Hydroxy-Propyl]Carbamoyl]Pentyl]Carbamoyl]Pyrrolidin-1-Yl]-4-Keto-3-[[(2S)-2-(Pyroglutamoylamino)Propanoyl]Amino]Butyric Acid
• Molecular Formula: C₅₈H₈₅N₁₃O₁₆S
• Molecular Weight: 1252.45
• CAS Registry Number: 73572-30-2
• SMILES: [C@@H](NC([C@@H](NC([C@H]2N(C([C@@H](NC([C@@H](NC([C@H]1NC(=O)CC1)=O)C)=O)CC(=O)O)=O)CCC2)=O)CCCCN)=O)(C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(=O)N)CCSC)=O)CC(C)C)=O)=O)CC3=CC=C(C=C3)O)=O)CC4=CC=CC=C4)=O)[C@H](O)C
• InChI: 1S/C58H85N13O16S/c1-31(2)26-40(54(83)65-37(49(60)78)22-25-88-5)64-46(75)30-61-51(80)41(28-35-16-18-36(73)19-17-35)67-55(84)42(27-34-12-7-6-8-13-34)68-57(86)48(33(4)72)70-53(82)38(14-9-10-23-59)66-56(85)44-15-11-24-71(44)58(87)43(29-47(76)77)69-50(79)32(3)62-52(81)39-20-21-45(74)63-39/h6-8,12-13,16-19,31-33,37-44,48,72-73H,9-11,14-15,20-30,59H2,1-5H3,(H2,60,78)(H,61,80)(H,62,81)(H,63,74)(H,64,75)(H,65,83)(H,66,85)(H,67,84)(H,68,86)(H,69,79)(H,70,82)(H,76,77)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44-,48-/m0/s1
• InChIKey: JDWGXVXQFARQIG-UTSVTYMMSA-N

Properties

• Density: 1.321g/cm³ (Cal.)
• Boiling point: 1695.249°C at 760 mmHg (Cal.)
• Flash point: 979.051°C (Cal.)