(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-2-[[(1S)-1-carboxy-3-methylsulfanyl-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-(methylthio)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]prolyl]prolyl]amino]-5-[[(1S)-2-[[(1S)-1-carboxy-3-(methylthio)propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C64H103N15O17S MolecularWeight: 1386.65792

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(C)C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(CCC(=O)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CCSC)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C64H103N15O17S/c1-10-35(6)50(75-57(89)49(34(4)5)74-52(84)40(65)15-11-26-68-64(66)67)58(90)73-44(31-33(2)3)61(93)77-27-12-17-46(77)56(88)76-51(37(8)80)59(91)69-36(7)60(92)79-29-14-18-47(79)62(94)78-28-13-16-45(78)55(87)70-41(23-24-48(82)83)53(85)72-43(32-38-19-21-39(81)22-20-38)54(86)71-42(63(95)96)25-30-97-9/h19-22,33-37,40-47,49-51,80-81H,10-18,23-32,65H2,1-9H3,(H,69,91)(H,70,87)(H,71,86)(H,72,85)(H,73,90)(H,74,84)(H,75,89)(H,76,88)(H,82,83)(H,95,96)(H4,66,67,68)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-/m0/s1