1-de(5-oxo-L-proline)-2-de-L-valine-3-D-phenylalanine-10-L-leucine-11-(4-chloro-L-phenylalaninamide)-Ranatensin
[CAS# 142062-55-3]

Identification

• Name: 1-de(5-oxo-L-proline)-2-de-L-valine-3-D-phenylalanine-10-L-leucine-11-(4-chloro-L-phenylalaninamide)-Ranatensin
• Synonyms: (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-2-Amino-1-[(4-Chlorophenyl)Methyl]-2-Oxo-Ethyl]Carbamoyl]-3-Methyl-Butyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxo-Ethyl]Amino]-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-1-Methyl-2-Oxo-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]-2-[[(2R)-2-Amino-3-Phenyl-Propanoyl]Amino]Pentanediamide; (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[[2-[[(1S)-2-[[(1S)-1-[[[(1S)-2-Amino-1-[(4-Chlorophenyl)Methyl]-2-Oxoethyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxoethyl]Amino]-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylpropyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]-2-[[(2R)-2-Amino-1-Oxo-3-Phenylpropyl]Amino]Pentanediamide; (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-[[(1S)-2-Amino-1-(4-Chlorobenzyl)-2-Keto-Ethyl]Carbamoyl]-3-Methyl-Butyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-2-Keto-1-Methyl-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]-2-[[(2R)-2-Amino-3-Phenyl-Propanoyl]Amino]Glutaramide
• Molecular Formula: C₅₆H₇₃ClN₁₄O₁₀
• Molecular Weight: 1137.73
• CAS Registry Number: 142062-55-3
• SMILES: [C@H](C(N)=O)(NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@H](CC1=C[NH]C2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC([C@@H](CC3=CC=CC=C3)N)=O)=O)C)=O)C(C)C)=O)=O)CC4=CN=C[NH]4)=O)CC(C)C)=O)CC5=CC=C(C=C5)Cl
• InChI: 1S/C56H73ClN14O10/c1-30(2)21-43(54(79)68-42(49(60)74)23-34-15-17-36(57)18-16-34)69-55(80)45(25-37-27-61-29-64-37)66-47(73)28-63-56(81)48(31(3)4)71-50(75)32(5)65-53(78)44(24-35-26-62-40-14-10-9-13-38(35)40)70-52(77)41(19-20-46(59)72)67-51(76)39(58)22-33-11-7-6-8-12-33/h6-18,26-27,29-32,39,41-45,48,62H,19-25,28,58H2,1-5H3,(H2,59,72)(H2,60,74)(H,61,64)(H,63,81)(H,65,78)(H,66,73)(H,67,76)(H,68,79)(H,69,80)(H,70,77)(H,71,75)/t32-,39+,41-,42-,43-,44-,45-,48-/m0/s1
• InChIKey: XJWMPWLZAVKSPK-UYBYNCNQSA-N

Properties

• Density: 1.31g/cm³ (Cal.)
• Boiling point: 1600.363°C at 760 mmHg (Cal.)
• Flash point: 921.666°C (Cal.)
• solubility: Soluble to 2 mg/ml in 20% acetonitrile