(2S)-2-[[(2S,3aS,7aS)-1-[[(3R)-2-[(2S)-4-azanyl-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-thiophen-2-yl-propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S,3aS,7aS)-1-[[(3R)-2-[(2S)-4-azanyl-2-[[(2S)-2-[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-thiophen-2-yl-propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[(2S,3aS,7aS)-1-[[(3R)-2-[(2S)-4-amino-2-[[(2S)-2-[[2-[[[(2S,4R)-1-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-thiophen-2-ylpropyl]amino]-1-oxobutyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-valeric acid Formula: C60H92N20O12S MolecularWeight: 1317.56428

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CCN)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CCN)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C60H92N20O12S/c61-20-19-40(54(88)78-31-35-12-2-1-10-33(35)26-47(78)56(90)80-43-17-4-3-11-34(43)27-46(80)52(86)76-41(57(91)92)16-7-23-71-60(67)68)75-50(84)42(29-37-13-9-25-93-37)73-48(82)30-72-51(85)45-28-36(81)32-79(45)55(89)44-18-8-24-77(44)53(87)39(15-6-22-70-59(65)66)74-49(83)38(62)14-5-21-69-58(63)64/h1-2,9-10,12-13,25,34,36,38-47,81H,3-8,11,14-24,26-32,61-62H2,(H,72,85)(H,73,82)(H,74,83)(H,75,84)(H,76,86)(H,91,92)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t34-,36+,38+,39-,40-,41-,42-,43-,44-,45-,46-,47+/m0/s1