(2S)-2-[[1-[[2-[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-azanyl-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-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-[[1-[[2-[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-azanyl-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-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-[[1-[2-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-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-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[[1-[[2-[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[[(2S)-1-[(2S)-2-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-3-yl]-oxomethyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[1-[2-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-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-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[1-[2-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]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: C53H77N15O12S MolecularWeight: 1148.33678

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6CC(CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChI

InChI=1S/C53H77N15O12S/c54-34(13-5-17-59-52(55)56)47(75)65-19-7-16-39(65)49(77)67-27-32(70)23-40(67)45(73)61-25-43(71)62-36(24-33-12-8-20-81-33)44(72)64-37(28-69)48(76)66-26-31-11-2-1-9-29(31)21-42(66)50(78)68-38-15-4-3-10-30(38)22-41(68)46(74)63-35(51(79)80)14-6-18-60-53(57)58/h1-2,8-9,11-12,20,30,32,34-42,69-70H,3-7,10,13-19,21-28,54H2,(H,61,73)(H,62,71)(H,63,74)(H,64,72)(H,79,80)(H4,55,56,59)(H4,57,58,60)/t30?,32?,34-,35-,36-,37-,38?,39-,40-,41?,42?/m0/s1