9-(N-Methylglycine)-11-(S,S-Dioxido-L-Methioninamide)-Substance P
[CAS# 110880-55-2]

Identification

• Classification: Biochemical >> Amino acids and their derivatives >> Leucine derivative
• Name: 9-(N-Methylglycine)-11-(S,S-Dioxido-L-Methioninamide)-Substance P
• Synonyms: (2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[(2S)-1-[(2S)-2-Amino-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-N-[(1S)-4-Amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-Methylsulfonyl-Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]-Methyl-Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]-4-Oxo-Butyl]Pentanediamide; (2S)-2-[[[(2S)-1-[(2S)-6-Amino-2-[[[(2S)-1-[(2S)-2-Amino-5-Guanidino-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxohexyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-N-[(1S)-4-Amino-1-[[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[[(1S)-1-Carbamoyl-3-Methylsulfonylpropyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-2-Oxoethyl]-Methylamino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]-4-Oxobutyl]Pentanediamide; (2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[(2S)-1-[(2S)-2-Amino-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Pyrrolidine-2-Carbonyl]Amino]-N-[(1S)-4-Amino-1-[[(1S)-1-(Benzyl)-2-[[(1S)-1-(Benzyl)-2-[[2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-Mesyl-Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]-Methyl-Amino]-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]-4-Keto-Butyl]Glutaramide
• Molecular Formula: C₆₄H₁₀₀N₁₈O₁₅S
• Molecular Weight: 1393.67
• CAS Registry Number: 110880-55-2
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@H]2N(CCC2)C(=O)[C@@H](N)CCCN=C(N)N)CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC[S](=O)(=O)C)C(=O)N)C
• InChI: 1S/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: OUPXSLGGCPUZJJ-SARDKLJWSA-N

Properties

• Density: 1.435g/cm³ (Cal.)
• solubility: Soluble to 1 mg/ml in water