(3S)-2-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

Systemtic Name: (3S)-2-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Openeye Name: (3S)-2-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide CAS Name: (3S)-2-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide IUPAC Name: (3S)-2-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Traditional Name: (3S)-2-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide Formula: C51H85N13O11 MolecularWeight: 1056.3011

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CC2=CC=CC=C2CC1C(=O)NCC)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)NCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C

InChI

InChI=1S/C51H85N13O11/c1-12-19-35(57-49(74)43(31(9)65)62-48(73)42(30(8)14-3)61-46(71)40(28(5)6)59-38(67)25-56-39(68)27-63(11)32(10)66)44(69)60-41(29(7)13-2)47(72)58-36(22-18-23-55-51(52)53)50(75)64-26-34-21-17-16-20-33(34)24-37(64)45(70)54-15-4/h16-17,20-21,28-31,35-37,40-43,65H,12-15,18-19,22-27H2,1-11H3,(H,54,70)(H,56,68)(H,57,74)(H,58,72)(H,59,67)(H,60,69)(H,61,71)(H,62,73)(H4,52,53,55)/t29-,30-,31+,35-,36-,37-,40-,41-,42+,43-/m0/s1