Molecule ID: 91825678

IUPAC Name: 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-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 a heterodetic cyclic peptide and an azamacrocycle.

SMILES: C=C(N=C(O)C(=C)N=C(O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@H](CSC(=O)c2[nH]c4ccccc4c2C)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][N][N][=C][Branch1][C][O][C][=Branch1][C][=C][N][=C][Branch1][C][O][C][=C][S][C][Branch2][=Branch2][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch2][Ring1][Branch1][C][S][C][=Branch1][C][=O][C][NH1][C][=C][C][=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][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C53H45N13O12S6/c1-6-27-48-54-15-36(84-48)45(74)60-30(13-14-37(68)69)50-65-33(19-82-50)43(72)61-35(20-83-53(78)38-21(2)25-9-7-8-10-28(25)57-38)51-62-31(16-80-51)40-26(47-63-34(17-79-47)44(73)66-39(24(5)67)46(75)59-27)11-12-29(58-40)49-64-32(18-81-49)42(71)55-22(3)41(70)56-23(4)52(76)77/h6-12,15-19,24,30,35,39,57,67H,3-4,13-14,20H2,1-2,5H3,(H,55,71)(H,56,70)(H,59,75)(H,60,74)(H,61,72)(H,66,73)(H,68,69)(H,76,77)/b27-6-/t24-,30+,35+,39+/m1/s1

Molecular Properties:
- Polar Surface Area: 546.0 Ų
- LogP: 5.8