(2S,6S)-6-Amino-7-[(2-Aminoacetyl)Amino]-2-[[(4S)-4-[[(2S)-2-(Dodecanoylamino)Propanoyl]Amino]-5-Hydroxy-5-Oxopentanoyl]Amino]-7-Oxoheptanoic Acid
[CAS# 79645-16-2]

Identification

• Name: (2S,6S)-6-Amino-7-[(2-Aminoacetyl)Amino]-2-[[(4S)-4-[[(2S)-2-(Dodecanoylamino)Propanoyl]Amino]-5-Hydroxy-5-Oxopentanoyl]Amino]-7-Oxoheptanoic Acid
• Synonyms: (2S,6S)-6-Amino-7-[(2-Aminoacetyl)Amino]-2-[[(4S)-4-[[(2S)-2-(Dodecanoylamino)Propanoyl]Amino]-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-7-Oxo-Heptanoic Acid; (2S,6S)-6-Amino-7-[(2-Amino-1-Oxoethyl)Amino]-2-[[(4S)-5-Hydroxy-1,5-Dioxo-4-[[(2S)-1-Oxo-2-(1-Oxododecylamino)Propyl]Amino]Pentyl]Amino]-7-Oxoheptanoic Acid; (2S,6S)-6-Amino-7-(Glycylamino)-2-[[(4S)-5-Hydroxy-5-Keto-4-[[(2S)-2-(Lauroylamino)Propanoyl]Amino]Pentanoyl]Amino]-7-Keto-Enanthic Acid
• Molecular Formula: C₂₉H₅₂N₆O₉
• Molecular Weight: 628.76
• CAS Registry Number: 79645-16-2
• SMILES: [C@H](C(=O)NC(CN)=O)(N)CCC[C@H](NC(CC[C@@H](C(=O)O)NC([C@@H](NC(CCCCCCCCCCC)=O)C)=O)=O)C(=O)O
• InChI: 1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)26(39)34-22(29(43)44)16-17-24(37)33-21(28(41)42)14-12-13-20(31)27(40)35-25(38)18-30/h19-22H,3-18,30-31H2,1-2H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42)(H,43,44)(H,35,38,40)/t19-,20-,21-,22-/m0/s1
• InChIKey: NFOZQVZAMTVBKR-CMOCDZPBSA-N

Properties

• Density: 1.195g/cm³ (Cal.)
• Boiling point: 973.059°C at 760 mmHg (Cal.)
• Flash point: 542.286°C (Cal.)