(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxopentyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-valeric acid Formula: C56H98N16O15S MolecularWeight: 1267.54052

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C56H98N16O15S/c1-31(2)29-43(55(86)87)71-51(82)38(15-8-11-26-59)69-54(85)45(33(4)73)72-52(83)41(23-28-88-5)65-46(77)32(3)64-48(79)40(21-22-44(75)76)68-53(84)42(30-34-17-19-35(74)20-18-34)70-50(81)37(14-7-10-25-58)67-49(80)39(16-12-27-63-56(61)62)66-47(78)36(60)13-6-9-24-57/h17-20,31-33,36-43,45,73-74H,6-16,21-30,57-60H2,1-5H3,(H,64,79)(H,65,77)(H,66,78)(H,67,80)(H,68,84)(H,69,85)(H,70,81)(H,71,82)(H,72,83)(H,75,76)(H,86,87)(H4,61,62,63)/t32-,33+,36-,37-,38-,39-,40-,41-,42-,43-,45-/m0/s1