1-(1-(N-(N2-(1-(N2-(3,4-Didehydro-1-(N-L-alpha-glutamyl-L-tryptophyl)-L-prolyl)-L-arginyl)-L-prolyl)-L-glutaminyl)-L-isoleucyl)-L-prolyl)-L-Proline
[CAS# 80658-46-4]

Identification

• Name: 1-(1-(N-(N2-(1-(N2-(3,4-Didehydro-1-(N-L-alpha-glutamyl-L-tryptophyl)-L-prolyl)-L-arginyl)-L-prolyl)-L-glutaminyl)-L-isoleucyl)-L-prolyl)-L-Proline
• Synonyms: (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-Amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-Amino-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]2,5-Dihydropyrrole-2-Carbonyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-5-Oxo-Pentanoyl]Amino]-3-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carboxylic Acid; (2S)-1-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-Amino-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-Amino-5-Hydroxy-1,5-Dioxopentyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]-2,5-Dihydropyrrol-2-Yl]-Oxomethyl]Amino]-5-Guanidino-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1,5-Dioxopentyl]Amino]-3-Methyl-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]-2-Pyrrolidinecarboxylic Acid; (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-Amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-Amino-5-Hydroxy-5-Keto-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]3-Pyrroline-2-Carbonyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-5-Keto-Pentanoyl]Amino]-3-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Proline
• Molecular Formula: C₅₃H₇₆N₁₄O₁₃
• Molecular Weight: 1117.27
• CAS Registry Number: 80658-46-4
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(CCC2)C(=O)[C@@H](NC(=O)[C@H]3N(CC=C3)C(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)CC4=C[NH]C5=CC=CC=C45)CCCN=C(N)N)CCC(=O)N)[C@H](CC)C)C(=O)N6[C@@H](CCC6)C(O)=O
• InChI: 1S/C53H76N14O13/c1-3-29(2)43(51(78)66-25-9-16-39(66)50(77)67-26-10-17-40(67)52(79)80)63-45(72)34(19-20-41(55)68)60-46(73)37-14-7-23-64(37)48(75)35(13-6-22-58-53(56)57)61-47(74)38-15-8-24-65(38)49(76)36(62-44(71)32(54)18-21-42(69)70)27-30-28-59-33-12-5-4-11-31(30)33/h4-5,8,11-12,15,28-29,32,34-40,43,59H,3,6-7,9-10,13-14,16-27,54H2,1-2H3,(H2,55,68)(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,69,70)(H,79,80)(H4,56,57,58)/t29-,32-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
• InChIKey: GQRQBTVVQACSCK-AXPLDACSSA-N

Properties

• Density: 1.527g/cm³ (Cal.)