(2S)-1-[[(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-[bis(azanyl)methylideneamino]propyl]-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-11-yl]carbonyl]-N-[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[[(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-[bis(azanyl)methylideneamino]propyl]-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-11-yl]carbonyl]-N-[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-(3-guanidinopropyl)-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]hexacosane-11-carbonyl]-N-[(1S)-1-carbamoyl-2-methyl-propyl]pyrrolidine-2-carboxamide CAS Name: (2S)-1-[[(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-1-oxohexyl]amino]-17-[3-(diaminomethylideneamino)propyl]-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-11-yl]-oxomethyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-[3-(diaminomethylideneamino)propyl]-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]hexacosane-11-carbonyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamidohexanoyl]amino]-17-(3-guanidinopropyl)-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]hexacosane-11-carbonyl]-N-[(1S)-1-carbamoyl-2-methyl-propyl]pyrrolidine-2-carboxamide Formula: C63H87N15O11 MolecularWeight: 1230.45878

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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)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N7CCCC7C(=O)NC(C(C)C)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)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N7CCC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C

InChI

InChI=1S/C63H87N15O11/c1-5-6-19-44(70-37(4)79)55(82)75-49-34-52(80)67-27-12-11-21-46(61(88)77-29-15-24-51(77)60(87)76-53(36(2)3)54(64)81)72-58(85)48(33-41-35-69-43-20-10-9-18-42(41)43)73-56(83)45(22-13-28-68-63(65)66)71-57(84)47(74-59(86)50-23-14-30-78(50)62(49)89)32-38-25-26-39-16-7-8-17-40(39)31-38/h7-10,16-18,20,25-26,31,35-36,44-51,53,69H,5-6,11-15,19,21-24,27-30,32-34H2,1-4H3,(H2,64,81)(H,67,80)(H,70,79)(H,71,84)(H,72,85)(H,73,83)(H,74,86)(H,75,82)(H,76,87)(H4,65,66,68)/t44-,45-,46-,47+,48-,49-,50-,51-,53-/m0/s1