(2S,3aS,7aS)-1-[[(3R)-2-[(2R)-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]-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonyl]-N-[(2R)-5-[bis(azanyl)methylideneamino]-1-morpholin-4-yl-1-oxidanylidene-pentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Systemtic Name: (2S,3aS,7aS)-1-[[(3R)-2-[(2R)-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]-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonyl]-N-[(2R)-5-[bis(azanyl)methylideneamino]-1-morpholin-4-yl-1-oxidanylidene-pentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide Openeye Name: (2S,3aS,7aS)-1-[(3R)-2-[(2R)-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]-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(1R)-4-guanidino-1-(morpholine-4-carbonyl)butyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide CAS Name: (2S,3aS,7aS)-1-[[(3R)-2-[(2R)-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]-3-mercapto-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]-N-[(2R)-5-(diaminomethylideneamino)-1-(4-morpholinyl)-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide IUPAC Name: (2S,3aS,7aS)-1-[(3R)-2-[(2R)-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]-3-sulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(2R)-5-(diaminomethylideneamino)-1-morpholin-4-yl-1-oxopentan-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide Traditional Name: (2S,3aS,7aS)-1-[(3R)-2-[(2R)-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]-3-mercapto-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(1R)-4-guanidino-1-(morpholine-4-carbonyl)butyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide Formula: C63H96N20O12S2 MolecularWeight: 1389.69314

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CS)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)N8CCOCC8

Isomeric SMILES

C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CS)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)N8CCOCC8

InChI

InChI=1S/C63H96N20O12S2/c64-41(14-5-19-71-61(65)66)52(86)76-43(16-7-21-73-63(69)70)57(91)80-22-8-18-47(80)59(93)82-34-39(84)30-48(82)54(88)74-32-51(85)75-44(31-40-13-9-27-97-40)53(87)78-45(35-96)58(92)81-33-38-12-2-1-10-36(38)28-50(81)60(94)83-46-17-4-3-11-37(46)29-49(83)55(89)77-42(15-6-20-72-62(67)68)56(90)79-23-25-95-26-24-79/h1-2,9-10,12-13,27,37,39,41-50,84,96H,3-8,11,14-26,28-35,64H2,(H,74,88)(H,75,85)(H,76,86)(H,77,89)(H,78,87)(H4,65,66,71)(H4,67,68,72)(H4,69,70,73)/t37-,39+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50+/m0/s1