(3S)-4-[[(2S)-1-[[(2S)-3-(1H-Indol-3-Yl)-2-[[2-Oxo-3-[[(1S)-1-[[(2S)-2-(Propanoylamino)-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Pentyl]Amino]Propanoyl]Amino]Propanoyl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-[[(2S)-2-Methylaminohexanoyl]Amino]-4-Oxobutanoic Acid
[CAS# 131167-65-2]

Identification

• Name: (3S)-4-[[(2S)-1-[[(2S)-3-(1H-Indol-3-Yl)-2-[[2-Oxo-3-[[(1S)-1-[[(2S)-2-(Propanoylamino)-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Pentyl]Amino]Propanoyl]Amino]Propanoyl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-[[(2S)-2-Methylaminohexanoyl]Amino]-4-Oxobutanoic Acid
• Synonyms: (3S)-4-[[(1S)-2-[[(2S)-3-(1H-Indol-3-Yl)-2-[[2-Oxo-3-[[(1S)-1-[[(2S)-2-(Propanoylamino)-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Pentyl]Amino]Propanoyl]Amino]Propanoyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2S)-2-Methylaminohexanoyl]Amino]-4-Oxo-Butanoic Acid; (3S)-4-[[(1S)-2-[[(2S)-2-[[1,2-Dioxo-3-[[(1S)-1-[[(2S)-1-Oxo-2-(1-Oxopropylamino)-3-(4-Sulfooxyphenyl)Propyl]Amino]Pentyl]Amino]Propyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2S)-2-Methylamino-1-Oxohexyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-1-(Benzyl)-2-[[(2S)-3-(1H-Indol-3-Yl)-2-[[2-Keto-3-[[(1S)-1-[[(2S)-2-Propionamido-3-(4-Sulfoxyphenyl)Propanoyl]Amino]Pentyl]Amino]Propanoyl]Amino]Propanoyl]Amino]-2-Keto-Ethyl]Amino]-4-Keto-3-[[(2S)-2-Methylaminohexanoyl]Amino]Butyric Acid
• Molecular Formula: C₅₁H₆₇N₉O₁₄S
• Molecular Weight: 1062.20
• CAS Registry Number: 131167-65-2
• SMILES: [C@H](C(=O)NC([C@@H](NC(C(CN[C@H](CCCC)NC([C@H](CC1=CC=C(C=C1)O[S](=O)(=O)O)NC(CC)=O)=O)=O)=O)CC2=C[NH]C3=CC=CC=C23)=O)(NC([C@@H](NC([C@@H](NC)CCCC)=O)CC(=O)O)=O)CC4=CC=CC=C4
• InChI: 1S/C51H67N9O14S/c1-5-8-18-37(52-4)46(65)57-41(28-45(63)64)47(66)56-39(25-31-15-11-10-12-16-31)49(68)60-50(69)40(27-33-29-53-36-19-14-13-17-35(33)36)58-51(70)42(61)30-54-43(20-9-6-2)59-48(67)38(55-44(62)7-3)26-32-21-23-34(24-22-32)74-75(71,72)73/h10-17,19,21-24,29,37-41,43,52-54H,5-9,18,20,25-28,30H2,1-4H3,(H,55,62)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,63,64)(H,60,68,69)(H,71,72,73)/t37-,38-,39-,40-,41-,43-/m0/s1
• InChIKey: VNNMDTHCFFZSSJ-HWQWZYBXSA-N

Properties

• Density: 1.319g/cm³ (Cal.)