(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-Amino-1-[[(2S)-4-Methyl-1-[[(2R)-1-[(2S)-2-[[(2S)-3-Methyl-1-Oxo-1-[[(2R)-1-Oxo-3-Phenylpropan-2-Yl]Amino]Butan-2-Yl]Carbamoyl]-2,3-Dihydropyrrol-1-Yl]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-3-Methyl-1-Oxobutan-2-Yl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropan-2-Yl]-2-[[(2S)-2,4-Diamino-4-Oxobutanoyl]Amino]Pentanediamide Hydrochloride
[CAS# 79774-98-4]

Identification

• Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-5-Amino-1-[[(2S)-4-Methyl-1-[[(2R)-1-[(2S)-2-[[(2S)-3-Methyl-1-Oxo-1-[[(2R)-1-Oxo-3-Phenylpropan-2-Yl]Amino]Butan-2-Yl]Carbamoyl]-2,3-Dihydropyrrol-1-Yl]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-3-Methyl-1-Oxobutan-2-Yl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropan-2-Yl]-2-[[(2S)-2,4-Diamino-4-Oxobutanoyl]Amino]Pentanediamide Hydrochloride
• Synonyms: (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-4-Amino-1-[[(1S)-1-[[(1R)-1-Benzyl-2-[(2S)-2-[[(1S)-1-[[(1R)-1-Benzyl-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Propyl]Carbamoyl]-2,3-Dihydropyrrol-1-Yl]-2-Oxo-Ethyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Butyl]Carbamoyl]-2-Methyl-Propyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]-2-[[(2S)-2,4-Diamino-4-Oxo-Butanoyl]Amino]Pentanediamide Hydrochloride; (2S)-N-[(1S)-2-[[(1S)-1-[[[(1S)-4-Amino-1-[[[(1S)-1-[[[(1R)-1-Benzyl-2-[(2S)-2-[[[(1S)-1-[[[(1R)-1-Benzyl-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylpropyl]Amino]-Oxomethyl]-2,3-Dihydropyrrol-1-Yl]-2-Oxoethyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-Oxomethyl]Butyl]Amino]-Oxomethyl]-2-Methylpropyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]-2-[[(2S)-2,4-Diamino-1,4-Dioxobutyl]Amino]Pentanediamide Hydrochloride; (2S)-N-[(1S)-2-[[(1S)-1-[[(1S)-4-Amino-1-[[(1S)-1-[[(1R)-1-Benzyl-2-[(2S)-2-[[(1S)-1-[[(1R)-1-Benzyl-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Propyl]Carbamoyl]-2-Pyrrolin-1-Yl]-2-Keto-Ethyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Butyl]Carbamoyl]-2-Methyl-Propyl]Amino]-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]-2-[[(2S)-2,4-Diamino-4-Keto-Butanoyl]Amino]Glutaramide Hydrochloride
• Molecular Formula: C₆₂H₈₈ClN₁₃O₁₃
• Molecular Weight: 1258.91
• CAS Registry Number: 79774-98-4
• SMILES: [C@@H]3(N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)CCC(=O)N)CC1=CC=C(O)C=C1)C(C)C)CCCN)CC(C)C)CC2=CC=CC=C2)C=CC3)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC4=CC=CC=C4)C=O.[H+].[Cl-]
• InChI: 1S/C62H87N13O13.ClH/c1-35(2)29-46(57(83)72-48(32-39-17-11-8-12-18-39)62(88)75-28-14-20-49(75)59(85)74-52(36(3)4)60(86)67-41(34-76)30-38-15-9-7-10-16-38)70-55(81)44(19-13-27-63)69-61(87)53(37(5)6)73-58(84)47(31-40-21-23-42(77)24-22-40)71-56(82)45(25-26-50(65)78)68-54(80)43(64)33-51(66)79;/h7-12,14-18,21-24,28,34-37,41,43-49,52-53,77H,13,19-20,25-27,29-33,63-64H2,1-6H3,(H2,65,78)(H2,66,79)(H,67,86)(H,68,80)(H,69,87)(H,70,81)(H,71,82)(H,72,83)(H,73,84)(H,74,85);1H/t41-,43+,44+,45+,46+,47+,48-,49+,52+,53+;/m1./s1
• InChIKey: MIYFLTAAHTZJNH-BEYAGSDRSA-N

Properties

• Boiling point: 1570.6°C at 760 mmHg (Cal.)
• Flash point: 903.7°C (Cal.)