3-[(3R,11S,14S,17R,20S,23R)-3-[[(2R)-2-acetamidohexanoyl]amino]-11-aminocarbonyl-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexakis(oxidanylidene)-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-17-yl]propyl-[bis(azanyl)methylidene]azanium

Systemtic Name: 3-[(3R,11S,14S,17R,20S,23R)-3-[[(2R)-2-acetamidohexanoyl]amino]-11-aminocarbonyl-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexakis(oxidanylidene)-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-17-yl]propyl-[bis(azanyl)methylidene]azanium Openeye Name: 3-[(3R,11S,14S,17R,20S,23R)-3-[[(2R)-2-acetamidohexanoyl]amino]-11-carbamoyl-14-(1H-indol-3-ylmethyl)-20-(2-naphthylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-17-yl]propyl-(diaminomethylene)ammonium CAS Name: 3-[(3R,11S,14S,17R,20S,23R)-3-[[(2R)-2-acetamido-1-oxohexyl]amino]-11-carbamoyl-14-(1H-indol-3-ylmethyl)-20-(2-naphthalenylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-17-yl]propyl-(diaminomethylidene)ammonium IUPAC Name: 3-[(3R,11S,14S,17R,20S,23R)-3-[[(2R)-2-acetamidohexanoyl]amino]-11-carbamoyl-14-(1H-indol-3-ylmethyl)-20-(naphthalen-2-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-17-yl]propyl-(diaminomethylidene)azanium Traditional Name: 3-[(3R,11S,14S,17R,20S,23R)-3-[[(2R)-2-acetamidohexanoyl]amino]-11-carbamoyl-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaketo-20-(2-naphthylmethyl)-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-17-yl]propyl-(diaminomethylene)ammonium Formula: C53H72N13O9+ MolecularWeight: 1035.22048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C1=O)CC3=CC4=CC=CC=C4C=C3)CCC[NH+]=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

Isomeric SMILES

CCCC[C@H](C(=O)N[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C1=O)CC3=CC4=CC=CC=C4C=C3)CCC[NH+]=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N)NC(=O)C

InChI

InChI=1S/C53H71N13O9/c1-3-4-16-39(60-31(2)67)47(70)65-43-29-45(68)57-23-10-9-18-38(46(54)69)61-50(73)42(28-35-30-59-37-17-8-7-15-36(35)37)63-48(71)40(19-11-24-58-53(55)56)62-49(72)41(64-51(74)44-20-12-25-66(44)52(43)75)27-32-21-22-33-13-5-6-14-34(33)26-32/h5-8,13-15,17,21-22,26,30,38-44,59H,3-4,9-12,16,18-20,23-25,27-29H2,1-2H3,(H2,54,69)(H,57,68)(H,60,67)(H,61,73)(H,62,72)(H,63,71)(H,64,74)(H,65,70)(H4,55,56,58)/p+1/t38-,39+,40+,41-,42-,43+,44+/m0/s1