(2S)-2-[[(2S,3aS,7aS)-1-[[(1R)-2-[(2S)-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-oxidanyl-propanoyl]-3,4-dihydro-1H-isoquinolin-1-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-[[(1R)-2-[(2S)-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-oxidanyl-propanoyl]-3,4-dihydro-1H-isoquinolin-1-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-[(1R)-2-[(2S)-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-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-1-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-[[(1R)-2-[(2S)-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-hydroxy-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-1-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-[(1R)-2-[(2S)-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-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-1-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-[(1R)-2-[(2S)-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-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-valeric acid Formula: C59H89N19O13S MolecularWeight: 1304.52246

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC2C(C1)CC(N2C(=O)C3C4=CC=CC=C4CCN3C(=O)C(CO)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]3C4=CC=CC=C4CCN3C(=O)[C@H](CO)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/C59H89N19O13S/c60-37(14-5-20-67-57(61)62)48(82)72-38(15-6-21-68-58(63)64)52(86)75-23-8-18-43(75)54(88)77-30-34(80)27-44(77)50(84)70-29-46(81)71-40(28-35-12-9-25-92-35)49(83)74-41(31-79)53(87)76-24-19-32-10-1-3-13-36(32)47(76)55(89)78-42-17-4-2-11-33(42)26-45(78)51(85)73-39(56(90)91)16-7-22-69-59(65)66/h1,3,9-10,12-13,25,33-34,37-45,47,79-80H,2,4-8,11,14-24,26-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,34+,37+,38-,39-,40-,41-,42-,43-,44-,45-,47+/m0/s1