(2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-4-(methylthio)butanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]hexanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]-4-(methylthio)butyric acid Formula: C55H93N15O14S3 MolecularWeight: 1284.61402

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CS)C(=O)NC(CCSC)C(=O)O)NC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C55H93N15O14S3/c1-29(2)23-37(46(75)61-26-43(73)62-40(27-85)50(79)64-36(54(83)84)18-22-87-6)66-49(78)39(25-32-14-16-33(72)17-15-32)67-52(81)44(31(5)71)69-47(76)35(12-7-8-19-56)63-51(80)42-13-10-21-70(42)53(82)41(28-86)68-48(77)38(24-30(3)4)65-45(74)34(57)11-9-20-60-55(58)59/h14-17,29-31,34-42,44,71-72,85-86H,7-13,18-28,56-57H2,1-6H3,(H,61,75)(H,62,73)(H,63,80)(H,64,79)(H,65,74)(H,66,78)(H,67,81)(H,68,77)(H,69,76)(H,83,84)(H4,58,59,60)/t31-,34+,35+,36+,37+,38+,39+,40+,41+,42+,44+/m1/s1