Molecule ID: 132282519

IUPAC Name: (3S)-4-[[(3S,6R,12S,15S,18S,21R,24S,28S,30R)-18-(4-aminobutyl)-6-(1-carboxyethyl)-15-[carboxy(hydroxy)methyl]-12-(carboxymethyl)-25,30-dimethyl-2,5,8,11,14,17,20,23,27-nonaoxo-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,26-nonazabicyclo[26.3.0]hentriacontan-24-yl]amino]-2-methyl-3-[[(2E,4Z)-8-methyldeca-2,4-dienoyl]amino]-4-oxobutanoic acid

Description: The molecule is a homodetic cyclic peptide that is malacidin A in which the (2E,4Z)-8-methylnona-2,4-dienoyl group has been replaced by a (2E,4Z)-8-methyldeca-2,4-dienoyl group. It has a role as a bacterial metabolite, a member of calcium-dependent antibiotics and an antibacterial agent. It is a homodetic cyclic peptide and a lipopeptide.

SMILES: CCC(C)CC/C=C\C=C\C(O)=N[C@H](C(O)=N[C@@H]1C(O)=N[C@H](C(C)C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](C(O)C(=O)O)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@H](C(C)C(=O)O)C(O)=N[C@@H](C(C)C)C(=O)N2C[C@H](C)C[C@H]2C(O)=NC1C)C(C)C(=O)O

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

InChI: InChI=1S/C57H90N12O20/c1-11-28(6)18-14-12-13-15-20-36(70)63-41(30(8)55(84)85)51(80)67-43-32(10)60-48(77)35-22-29(7)25-69(35)54(83)40(27(4)5)66-50(79)42(31(9)56(86)87)64-37(71)24-59-46(75)34(23-38(72)73)62-53(82)44(45(74)57(88)89)68-47(76)33(19-16-17-21-58)61-49(78)39(26(2)3)65-52(43)81/h12-13,15,20,26-35,39-45,74H,11,14,16-19,21-25,58H2,1-10H3,(H,59,75)(H,60,77)(H,61,78)(H,62,82)(H,63,70)(H,64,71)(H,65,81)(H,66,79)(H,67,80)(H,68,76)(H,72,73)(H,84,85)(H,86,87)(H,88,89)/b13-12-,20-15+/t28?,29-,30?,31?,32?,33+,34+,35+,39-,40+,41+,42-,43+,44+,45?/m1/s1

Molecular Properties:
- Polar Surface Area: 507.0 Ų
- LogP: -2.0