Molecule ID: 25108626

IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

Description: The molecule is a tripeptide consisting of Gln-Ala-Arg carrying a Boc group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a tripeptide, a member of coumarins and a carbamate ester.

SMILES: Cc1cc(=O)oc2cc(N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=N)O)N=C(O)OC(C)(C)C)ccc12

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

InChI: InChI=1S/C29H42N8O8/c1-15-13-23(39)44-21-14-17(8-9-18(15)21)35-26(42)19(7-6-12-33-27(31)32)36-24(40)16(2)34-25(41)20(10-11-22(30)38)37-28(43)45-29(3,4)5/h8-9,13-14,16,19-20H,6-7,10-12H2,1-5H3,(H2,30,38)(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H4,31,32,33)/t16-,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 259.0 Ų
- LogP: -0.7