Molecule ID: 70698307

IUPAC Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-benzyl-15,24,27-tris(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide

Description: The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Trp, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.

SMILES: CC(C)C[C@@H]1N=C(O)[C@H](CCCN)N=C(O)[C@H](C(C)C)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1O

SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Branch1][C][O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][#Branch1][#C][O]

InChI: InChI=1S/C72H90N16O12/c1-39(2)30-53-65(93)86-58(31-41-16-6-5-7-17-41)72(100)88-29-15-25-59(88)70(98)85-55(33-43-37-77-49-22-12-9-19-46(43)49)67(95)83-54(32-42-36-76-48-21-11-8-18-45(42)48)66(94)84-57(35-61(75)90)68(96)79-52(26-27-60(74)89)64(92)82-56(34-44-38-78-50-23-13-10-20-47(44)50)69(97)87-62(40(3)4)71(99)80-51(24-14-28-73)63(91)81-53/h5-13,16-23,36-40,51-59,62,76-78H,14-15,24-35,73H2,1-4H3,(H2,74,89)(H2,75,90)(H,79,96)(H,80,99)(H,81,91)(H,82,92)(H,83,95)(H,84,94)(H,85,98)(H,86,93)(H,87,97)/t51-,52-,53-,54+,55-,56-,57-,58+,59-,62-/m0/s1

Molecular Properties:
- Polar Surface Area: 442.0 Ų
- LogP: 3.5