Pneumadin (rat)
[CAS# 130918-90-0]

Identification

• Name: Pneumadin (rat)
• Synonyms: (4S)-5-[(2S)-2-[[(1S)-5-Amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-Carbamoyl-2-Methyl-Propyl]Amino]-2-Oxo-Ethyl]Amino]-1-Methyl-2-Oxo-Ethyl]Carbamoyl]-3-Hydroxy-3-Oxo-Propyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Pentyl]Carbamoyl]Pyrrolidin-1-Yl]-4-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-5-[(2S)-2-[[[(1S)-5-Amino-1-[[[(1S)-1-[[[(1S)-1-[[[(1S)-2-[[2-[[(1S)-1-Carbamoyl-2-Methylpropyl]Amino]-2-Oxoethyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-Oxomethyl]-3-Hydroxy-3-Oxopropyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-Oxomethyl]Pentyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-4-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-5-Oxopentanoic Acid; (4S)-5-[(2S)-2-[[(1S)-5-Amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-Carbamoyl-2-Methyl-Propyl]Amino]-2-Keto-Ethyl]Amino]-2-Keto-1-Methyl-Ethyl]Carbamoyl]-3-Hydroxy-3-Keto-Propyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]Pentyl]Carbamoyl]Pyrrolidin-1-Yl]-4-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₄₇H₇₄N₁₂O₁₅
• Molecular Weight: 1047.17
• CAS Registry Number: 130918-90-0
• SMILES: [C@@H]2(N(C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCC(=O)O)CCC2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)C(C)C)C)CC(=O)O)CC(C)C)CCCCN
• InChI: 1S/C47H74N12O15/c1-24(2)19-32(45(72)57-33(21-38(65)66)44(71)53-26(5)41(68)51-23-36(62)58-39(25(3)4)40(50)67)56-43(70)30(9-6-7-17-48)55-46(73)34-10-8-18-59(34)47(74)31(15-16-37(63)64)54-35(61)22-52-42(69)29(49)20-27-11-13-28(60)14-12-27/h11-14,24-26,29-34,39,60H,6-10,15-23,48-49H2,1-5H3,(H2,50,67)(H,51,68)(H,52,69)(H,53,71)(H,54,61)(H,55,73)(H,56,70)(H,57,72)(H,58,62)(H,63,64)(H,65,66)/t26-,29-,30-,31-,32-,33-,34-,39-/m0/s1
• InChIKey: KBSORCBSCSOBHH-IHJZLXGESA-N

Properties

• Density: 1.313g/cm³ (Cal.)
• Boiling point: 1520.132°C at 760 mmHg (Cal.)
• Flash point: 873.144°C (Cal.)