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

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-methyl-butyric acid Formula: C50H87N13O13S MolecularWeight: 1110.37008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C50H87N13O13S/c1-6-29(4)41(63-46(71)36(20-24-77-5)56-42(67)32(54)26-39(55)66)49(74)61-38(27-64)48(73)59-33(13-7-10-21-51)43(68)57-34(14-8-11-22-52)44(69)60-37(25-30-16-18-31(65)19-17-30)47(72)58-35(15-9-12-23-53)45(70)62-40(28(2)3)50(75)76/h16-19,28-29,32-38,40-41,64-65H,6-15,20-27,51-54H2,1-5H3,(H2,55,66)(H,56,67)(H,57,68)(H,58,72)(H,59,73)(H,60,69)(H,61,74)(H,62,70)(H,63,71)(H,75,76)/t29-,32-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1