(2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]-3-Phenylpropanoyl]-4-Methyl-2-[[6-Oxo-6-(2,5,11,14-Tetraoxa-8-Azabicyclo[13.4.0]Nonadeca-1(19),15,17-Trien-8-Yl)Hexyl]Amino]Pentanamide Hydrochloride
[CAS# 145594-25-8]

Identification

• Name: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]-3-Phenylpropanoyl]-4-Methyl-2-[[6-Oxo-6-(2,5,11,14-Tetraoxa-8-Azabicyclo[13.4.0]Nonadeca-1(19),15,17-Trien-8-Yl)Hexyl]Amino]Pentanamide Hydrochloride
• Synonyms: (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]-3-Phenyl-Propanoyl]-4-Methyl-2-[[6-Oxo-6-(2,5,11,14-Tetraoxa-8-Azabicyclo[13.4.0]Nonadeca-1(19),15,17-Trien-8-Yl)Hexyl]Amino]Pentanamide Hydrochloride; (2S)-N-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-1-Oxo-3-Phenylpropyl]-4-Methyl-2-[[6-Oxo-6-(2,5,11,14-Tetraoxa-8-Azabicyclo[13.4.0]Nonadeca-1(19),15,17-Trien-8-Yl)Hexyl]Amino]Pentanamide Hydrochloride; (2S)-2-[[6-Keto-6-(2,5,11,14-Tetraoxa-8-Azabicyclo[13.4.0]Nonadeca-1(19),15,17-Trien-8-Yl)Hexyl]Amino]-4-Methyl-N-[(2S)-3-Phenyl-2-[[2-[[(2R)-2-(Tyrosylamino)Propanoyl]Amino]Acetyl]Amino]Propanoyl]Valeramide Hydrochloride
• Molecular Formula: C₄₉H₇₀ClN₇O₁₁
• Molecular Weight: 968.59
• CAS Registry Number: 145594-25-8
• SMILES: [C@H](NCCCCCC(=O)N2CCOCCOC1=CC=CC=C1OCCOCC2)(CC(C)C)C(=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)CC3=CC=C(O)C=C3)C)CC4=CC=CC=C4.[H+].[Cl-]
• InChI: 1S/C49H69N7O11.ClH/c1-34(2)30-40(51-21-11-5-8-16-45(59)56-22-24-64-26-28-66-42-14-9-10-15-43(42)67-29-27-65-25-23-56)48(62)55-49(63)41(32-36-12-6-4-7-13-36)54-44(58)33-52-46(60)35(3)53-47(61)39(50)31-37-17-19-38(57)20-18-37;/h4,6-7,9-10,12-15,17-20,34-35,39-41,51,57H,5,8,11,16,21-33,50H2,1-3H3,(H,52,60)(H,53,61)(H,54,58)(H,55,62,63);1H/t35-,39+,40+,41+;/m1./s1
• InChIKey: RERHSZDNBNQPNR-RKCLFCSSSA-N

Properties

• Boiling point: 1157°C at 760 mmHg (Cal.)
• Flash point: 653.5°C (Cal.)