Molecule ID: 53477614

IUPAC Name: (4S)-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-[[(2S,5R)-6-amino-2-[[(E,2R)-5-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-2-benzylpent-3-enoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-oxopentanoic acid

Description: The molecule is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi[(E)-CH=CH]Phe tetrapeptoid unit attached to the amino terminus.

SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](C)C(O)=NC/C=C/[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O

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

InChI: InChI=1S/C69H110N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,54-58,69,86-87,96-98H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/b15-11+/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1

Molecular Properties:
- Polar Surface Area: 693.0 Ų
- LogP: -14.1