(2S)-2-[[(2S)-1-[[(3R)-2-[(2S)-2-[[(3R)-3-acetamido-4-[[(2S)-1-[(3R)-3-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]-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)-1-[[(3R)-2-[(2S)-2-[[(3R)-3-acetamido-4-[[(2S)-1-[(3R)-3-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]-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)-1-[(3R)-2-[(2S)-2-[[(3R)-3-acetamido-4-[[(1S)-2-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-guanidino-butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-propanoyl]-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)-1-[[(3R)-2-[(2S)-2-[[(3R)-3-acetamido-4-[[(2S)-1-[(3R)-3-[[(2S)-2-[[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]amino]-oxomethyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-oxomethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxopropyl]-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)-1-[(3R)-2-[(2S)-2-[[(3R)-3-acetamido-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-hydroxy-1-oxopentan-2-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]-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)-1-[(3R)-2-[(2S)-2-[[(3R)-3-acetamido-4-[[(1S)-2-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-guanidino-butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-keto-1-methylol-ethyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-valeric acid Formula: C62H87N15O15 MolecularWeight: 1282.44568

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC(=O)NC(CO)C(=O)N1CC2=CC=CC=C2CC1C(=O)N3C4CCCCC4CC3C(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)NC(CO)C(=O)N5CC6=CC=CC=C6CC5C(=O)N7C8CCCCC8CC7C(=O)NC(CCCN=C(N)N)C(=O)O

Isomeric SMILES

CC(=O)N[C@H](CC(=O)N[C@@H](CO)C(=O)N1CC2=CC=CC=C2C[C@@H]1C(=O)N3[C@@H](CC4C3CCCC4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)N[C@@H](CO)C(=O)N5CC6=CC=CC=C6C[C@@H]5C(=O)N7[C@@H](CC8C7CCCC8)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C62H87N15O15/c1-33(80)69-42(52(82)73-44(32-79)56(86)75-30-39-17-5-3-13-35(39)25-50(75)58(88)77-46-21-9-7-15-37(46)27-48(77)54(84)72-41(60(91)92)19-11-23-68-62(65)66)28-51(81)70-43(31-78)55(85)74-29-38-16-4-2-12-34(38)24-49(74)57(87)76-45-20-8-6-14-36(45)26-47(76)53(83)71-40(59(89)90)18-10-22-67-61(63)64/h2-5,12-13,16-17,36-37,40-50,78-79H,6-11,14-15,18-32H2,1H3,(H,69,80)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,89,90)(H,91,92)(H4,63,64,67)(H4,65,66,68)/t36?,37?,40-,41-,42+,43-,44-,45?,46?,47-,48-,49+,50+/m0/s1