Molecule ID: 136273333

IUPAC Name: methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-diazo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate

Description: The molecule is a tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is a tetrapeptide, a diazo compound, a methyl ester and a carbamate ester.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCC(=O)C=[N+]=[N-])N=C(O)OC(C)(C)C)C(O)=N[C@H](C(=O)OC)C(C)C

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][#C][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][=Branch1][C][=O][C][=N+1][=N-1][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C]

InChI: InChI=1S/C28H47N7O9/c1-9-16(4)22(25(40)34-21(15(2)3)26(41)43-8)35-24(39)18(12-13-20(29)37)32-23(38)19(11-10-17(36)14-31-30)33-27(42)44-28(5,6)7/h14-16,18-19,21-22H,9-13H2,1-8H3,(H2,29,37)(H,32,38)(H,33,42)(H,34,40)(H,35,39)/t16-,18-,19-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 214.0 Ų
- LogP: 1.3