Molecule ID: 91825679

IUPAC Name: 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid

Description: The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is an azamacrocycle, a heterodetic cyclic peptide and a ring assembly.

SMILES: C=C(N=C(O)C(=C)N=C(O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@H](CSC(=O)c2[nH]c4cccc(C)c4c2C)N=C(O)c2csc(n2)[C@H](CCC(=O)O)N=C(O)c2cnc(s2)/C(=C/C)N=C(O)[C@H]([C@@H](C)O)N=C(O)c2csc-3n2)n1)C(=O)O

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

InChI: InChI=1S/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1

Molecular Properties:
- Polar Surface Area: 546.0 Ų
- LogP: 6.1