(2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]carbonyl-[(2R,4S)-4-propoxypyrrolidin-2-yl]carbonyl-amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]-4-[bis(azanyl)methylideneamino]-1-oxidanylidene-butan-2-yl]-5-oxidanyl-3-oxidanylidene-4-[[(2S)-2-[2-[[(2S)-4-oxidanylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]pentanoic acid

Systemtic Name: (2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]carbonyl-[(2R,4S)-4-propoxypyrrolidin-2-yl]carbonyl-amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]-4-[bis(azanyl)methylideneamino]-1-oxidanylidene-butan-2-yl]-5-oxidanyl-3-oxidanylidene-4-[[(2S)-2-[2-[[(2S)-4-oxidanylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]pentanoic acid Openeye Name: (2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-[(2R,4S)-4-propoxypyrrolidine-2-carbonyl]amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-3-guanidino-propyl]-5-hydroxy-4-[[(2S)-2-[[2-[[(2S)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-oxo-pentanoic acid CAS Name: (2S,4S)-2-[[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-oxomethyl]-[oxo-[(2R,4S)-4-propoxy-2-pyrrolidinyl]methyl]amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-5-hydroxy-4-[[(2S)-2-[[2-[[[(2S)-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-oxopentanoic acid IUPAC Name: (2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-[(2R,4S)-4-propoxypyrrolidine-2-carbonyl]amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-4-(diaminomethylideneamino)-1-oxobutan-2-yl]-5-hydroxy-4-[[(2S)-2-[[2-[[(2S)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-oxopentanoic acid Traditional Name: (2S,4S)-2-[[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-[(2R,4S)-4-propoxyprolyl]amino]-2-[1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-3-guanidino-propyl]-5-hydroxy-4-[[(2S)-2-[[2-[[(2S)-4-hydroxyprolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-keto-valeric acid Formula: C59H95N19O14 MolecularWeight: 1294.5045

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1CC(NC1)C(=O)N(C(=O)C2CC3CCCCC3N2)C(C(CCN=C(N)N)C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)(C(=O)C(CO)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C6CC(CN6)O)C(=O)O

Isomeric SMILES

CCCO[C@H]1C[C@@H](NC1)C(=O)N(C(=O)C2C[C@@H]3CCCC[C@@H]3N2)[C@@](C(CCN=C(N)N)C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)(C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)[C@@H]6CC(CN6)O)C(=O)O

InChI

InChI=1S/C59H95N19O14/c1-2-23-92-35-27-42(71-29-35)53(88)78(54(89)43-25-33-13-6-7-15-38(33)73-43)59(55(90)91,48(83)44(31-79)76-51(86)41(24-32-11-4-3-5-12-32)74-46(81)30-72-50(85)40-26-34(80)28-70-40)36(18-21-69-58(65)66)47(82)45-17-10-22-77(45)52(87)39(16-9-20-68-57(63)64)75-49(84)37(60)14-8-19-67-56(61)62/h3-5,11-12,33-45,70-71,73,79-80H,2,6-10,13-31,60H2,1H3,(H,72,85)(H,74,81)(H,75,84)(H,76,86)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34?,35-,36?,37+,38-,39-,40-,41-,42+,43?,44-,45-,59-/m0/s1