Molecule ID: 129626704

IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid

Description: The molecule is a seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds).

SMILES: CC(C)C[C@H](N=C(O)CCC(O)=NCCCOCCOCCOCCCN)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@H](CC(C)C)C(=O)O)C(C)O)C(C)O

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][O][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][P][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O]

InChI: InChI=1S/C47H83N9O20/c1-26(2)23-32(50-36(61)12-11-35(60)49-16-8-18-75-20-22-76-21-19-74-17-7-15-48)43(68)54-34(25-57)44(69)51-30(9-13-37(62)63)41(66)55-39(28(5)58)45(70)52-31(10-14-38(64)65)42(67)56-40(29(6)59)46(71)53-33(47(72)73)24-27(3)4/h26-34,39-40,57-59H,7-25,48H2,1-6H3,(H,49,60)(H,50,61)(H,51,69)(H,52,70)(H,53,71)(H,54,68)(H,55,66)(H,56,67)(H,62,63)(H,64,65)(H,72,73)/t28?,29?,30-,31-,32-,33+,34-,39-,40-/m0/s1

Molecular Properties:
- Polar Surface Area: 459.0 Ų
- LogP: -6.4