Substance P (3-11)
[CAS# 51165-11-8]

Identification

• Name: Substance P (3-11)
• Synonyms: (2S)-N-[(1S)-4-Amino-1-[(2S)-2-[[(1S)-5-Amino-1-Carbamoyl-Pentyl]Carbamoyl]Pyrrolidine-1-Carbonyl]-4-Oxo-Butyl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-Amino-4-Methylsulfanyl-Butanoyl]Amino]-4-Methyl-Pentanoyl]Amino]Acetyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Pentanediamide; (2S)-N-[(1S)-4-Amino-1-[[(2S)-2-[[[(1S)-5-Amino-1-Carbamoylpentyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-Oxomethyl]-4-Oxobutyl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-Amino-4-(Methylthio)-1-Oxobutyl]Amino]-4-Methyl-1-Oxopentyl]Amino]-1-Oxoethyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]Pentanediamide; (2S)-N-[(1S)-4-Amino-1-[(2S)-2-[[(1S)-5-Amino-1-Carbamoyl-Pentyl]Carbamoyl]Pyrrolidine-1-Carbonyl]-4-Keto-Butyl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-Amino-4-(Methylthio)Butanoyl]Amino]-4-Methyl-Pentanoyl]Amino]Acetyl]Amino]-3-Phenyl-Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]Glutaramide
• Molecular Formula: C₅₂H₇₉N₁₃O₁₁S
• Molecular Weight: 1094.34
• CAS Registry Number: 51165-11-8
• SMILES: [C@@H]3(N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CC(C)C)CC1=CC=CC=C1)CC2=CC=CC=C2)CCC(=O)N)CCC(=O)N)CCC3)C(=O)N[C@H](C(=O)N)CCCCN
• InChI: 1S/C52H79N13O11S/c1-31(2)27-38(63-46(70)34(54)23-26-77-3)47(71)58-30-44(68)59-39(28-32-13-6-4-7-14-32)49(73)64-40(29-33-15-8-5-9-16-33)50(74)61-36(19-21-42(55)66)48(72)62-37(20-22-43(56)67)52(76)65-25-12-18-41(65)51(75)60-35(45(57)69)17-10-11-24-53/h4-9,13-16,31,34-41H,10-12,17-30,53-54H2,1-3H3,(H2,55,66)(H2,56,67)(H2,57,69)(H,58,71)(H,59,68)(H,60,75)(H,61,74)(H,62,72)(H,63,70)(H,64,73)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: UYNZTPCREZKCOQ-PVEGFDORSA-N

Properties

• Density: 1.268g/cm³ (Cal.)
• Boiling point: 1537.886°C at 760 mmHg (Cal.)
• Flash point: 883.881°C (Cal.)