9-Prolyl-11-methionine(O2)-substance P
[CAS# 110880-54-1]

Identification

• Name: 9-Prolyl-11-methionine(O2)-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-[(2S)-2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-Methylsulfonyl-Propyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-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-[(2S)-2-[[[(1S)-1-[[[(1S)-1-Carbamoyl-3-Methylsulfonylpropyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-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-[(2S)-2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-Mesyl-Propyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]-4-Keto-Butyl]Glutaramide
• Molecular Formula: C₆₆H₁₀₂N₁₈O₁₅S
• Molecular Weight: 1419.70
• CAS Registry Number: 110880-54-1
• 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](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC[S](=O)(=O)C)C(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5
• InChI: 1S/C66H102N18O15S/c1-39(2)36-47(58(90)75-43(55(71)87)29-35-100(3,98)99)80-62(94)52-24-15-34-84(52)65(97)49(38-41-18-8-5-9-19-41)81-59(91)48(37-40-16-6-4-7-17-40)79-57(89)44(25-27-53(69)85)76-56(88)45(26-28-54(70)86)77-60(92)51-23-14-33-83(51)64(96)46(21-10-11-30-67)78-61(93)50-22-13-32-82(50)63(95)42(68)20-12-31-74-66(72)73/h4-9,16-19,39,42-52H,10-15,20-38,67-68H2,1-3H3,(H2,69,85)(H2,70,86)(H2,71,87)(H,75,90)(H,76,88)(H,77,92)(H,78,93)(H,79,89)(H,80,94)(H,81,91)(H4,72,73,74)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
• InChIKey: CIAZADKEBGTART-RZGVDQIZSA-N

Properties

• Density: 1.455g/cm³ (Cal.)