(4S)-5-[[(2R)-1-[[(2S)-1-[[(2R)-6-Amino-1-[[(2S)-1-(8-Aminooctylamino)-1-Oxo-3-Phenylpropan-2-Yl]Amino]-1-Oxohexan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]Amino]-4-[[(2R)-2-Amino-4-Methylsulfonylbutanoyl]Amino]-5-Oxopentanoic Acid
[CAS# 105250-86-0]

Identification

• Name: (4S)-5-[[(2R)-1-[[(2S)-1-[[(2R)-6-Amino-1-[[(2S)-1-(8-Aminooctylamino)-1-Oxo-3-Phenylpropan-2-Yl]Amino]-1-Oxohexan-2-Yl]Amino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]Amino]-4-[[(2R)-2-Amino-4-Methylsulfonylbutanoyl]Amino]-5-Oxopentanoic Acid
• Synonyms: (4S)-5-[[(1R)-2-[[(1S)-2-[[(1R)-5-Amino-1-[[(1S)-2-(8-Aminooctylamino)-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]Pentyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxo-Ethyl]Amino]-4-[[(2R)-2-Amino-4-Methylsulfonyl-Butanoyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-5-[[(1R)-2-[[(1S)-2-[[(1R)-5-Amino-1-[[[(1S)-2-(8-Aminooctylamino)-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]Pentyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxoethyl]Amino]-4-[[(2R)-2-Amino-4-Methylsulfonyl-1-Oxobutyl]Amino]-5-Oxopentanoic Acid; (4S)-5-[[(1R)-2-[[(1S)-2-[[(1R)-5-Amino-1-[[(1S)-2-(8-Aminooctylamino)-1-(Benzyl)-2-Keto-Ethyl]Carbamoyl]Pentyl]Amino]-1-(Benzyl)-2-Keto-Ethyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]Amino]-4-[[(2R)-2-Amino-4-Mesyl-Butanoyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₄₈H₇₃N₁₁O₁₀S
• Molecular Weight: 996.23
• CAS Registry Number: 105250-86-0
• SMILES: [C@H](N)(C(N[C@H](C(N[C@@H](C(N[C@H](C(N[C@@H](C(N[C@H](C(NCCCCCCCCN)=O)CC1=CC=CC=C1)=O)CCCCN)=O)CC2=CC=CC=C2)=O)CC3=CN=C[NH]3)=O)CCC(=O)O)=O)CC[S](=O)(=O)C
• InChI: 1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)/t36-,37-,38+,39+,40+,41-/m1/s1
• InChIKey: CLFHFIGNDKHDPG-FGCXHRIYSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 1406.3±65.0°C at 760 mmHg (Cal.)
• Flash point: 804.3±34.3°C (Cal.)