5-(N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-L-glutamine)substance P
[CAS# 141231-59-6]

Identification

• Name: 5-(N-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-L-glutamine)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-Methylsulfanyl-Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]-4-Oxo-Butyl]-N'-[3-[4-(3-Aminopropylamino)Butylamino]Propyl]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-(Methylthio)Propyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-2-Oxoethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]-4-Oxobutyl]-N'-[3-[4-(3-Aminopropylamino)Butylamino]Propyl]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-(Methylthio)Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]-4-Keto-Butyl]-N'-[3-[4-(3-Aminopropylamino)Butylamino]Propyl]Glutaramide
• Molecular Formula: C₇₃H₁₂₁N₂₁O₁₃S
• Molecular Weight: 1532.95
• CAS Registry Number: 141231-59-6
• 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)NCCCNCCCCNCCCN)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)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N
• InChI: 1S/C73H121N21O13S/c1-47(2)43-55(67(102)87-51(63(78)98)31-42-108-3)86-62(97)46-85-64(99)56(44-48-19-6-4-7-20-48)91-68(103)57(45-49-21-8-5-9-22-49)92-66(101)52(27-29-60(77)95)88-65(100)53(28-30-61(96)83-39-18-37-82-35-13-12-34-81-36-17-33-75)89-69(104)59-26-16-41-94(59)72(107)54(24-10-11-32-74)90-70(105)58-25-15-40-93(58)71(106)50(76)23-14-38-84-73(79)80/h4-9,19-22,47,50-59,81-82H,10-18,23-46,74-76H2,1-3H3,(H2,77,95)(H2,78,98)(H,83,96)(H,85,99)(H,86,97)(H,87,102)(H,88,100)(H,89,104)(H,90,105)(H,91,103)(H,92,101)(H4,79,80,84)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
• InChIKey: XMQKJEXWKUHJIE-PVGXKDMPSA-N