N-[N-[N-[N2-[N2-[[(3',6'-Dihydroxy-3-Oxospiro[Isobenzofuran-1(3H),9'-[9H]Xanthen]-5-Yl)Amino]Thioxomethyl]-L-Arginyl]-L-Lysyl]-L-alpha-Aspartyl]-L-Valyl]-L-Tyrosine
[CAS# 107865-24-7]

Identification

• Name: N-[N-[N-[N2-[N2-[[(3',6'-Dihydroxy-3-Oxospiro[Isobenzofuran-1(3H),9'-[9H]Xanthen]-5-Yl)Amino]Thioxomethyl]-L-Arginyl]-L-Lysyl]-L-alpha-Aspartyl]-L-Valyl]-L-Tyrosine
• Synonyms: (3S)-3-[[(2S)-6-Amino-2-[[(2S)-2-[(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]-5-Guanidino-Pentanoyl]Amino]Hexanoyl]Amino]-4-[[(1S)-1-[[(1S)-2-Hydroxy-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-6-Amino-2-[[(2S)-2-[[[(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)Amino]-Thioxomethyl]Amino]-5-Guanidino-1-Oxopentyl]Amino]-1-Oxohexyl]Amino]-4-[[(1S)-1-[[[(1S)-2-Hydroxy-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylpropyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-6-Amino-2-[[(2S)-2-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoylamino]-5-Guanidino-Pentanoyl]Amino]Hexanoyl]Amino]-4-[[(1S)-1-[[(1S)-2-Hydroxy-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₁H₆₀N₁₀O₁₄S
• Molecular Weight: 1069.15
• CAS Registry Number: 107865-24-7
• SMILES: [C@H](NC(=O)[C@@H](NC(=S)NC5=CC1=C(C2(OC1=O)C4=C(OC3=C2C=CC(=C3)O)C=C(O)C=C4)C=C5)CCCN=C(N)N)(CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC6=CC=C(O)C=C6)C(O)=O)CC(O)=O
• InChI: 1S/C51H60N10O14S/c1-25(2)42(46(70)59-38(47(71)72)20-26-8-11-28(62)12-9-26)61-45(69)37(24-41(65)66)58-43(67)35(6-3-4-18-52)57-44(68)36(7-5-19-55-49(53)54)60-50(76)56-27-10-15-32-31(21-27)48(73)75-51(32)33-16-13-29(63)22-39(33)74-40-23-30(64)14-17-34(40)51/h8-17,21-23,25,35-38,42,62-64H,3-7,18-20,24,52H2,1-2H3,(H,57,68)(H,58,67)(H,59,70)(H,61,69)(H,65,66)(H,71,72)(H4,53,54,55)(H2,56,60,76)/t35-,36-,37-,38-,42-/m0/s1
• InChIKey: QUCXEDBDEYESMO-PNDPXTIXSA-N

Properties

• Density: 1.54g/cm³ (Cal.)