(4S)-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-

Systemtic Name: (4S)-4-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene- Openeye Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]hexanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-oxo-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]hexanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-5-[[(1S)-2-[[(1S)-3-amino-1-[[(1S)-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-3-keto-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-5-keto-valeric acid Formula: C61H102N16O18S MolecularWeight: 1379.62398

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C61H102N16O18S/c1-31(2)26-36(64)51(84)68-39(18-20-46(65)79)54(87)69-38(13-9-11-24-63)53(86)75-45(30-48(67)81)60(93)73-42(27-32(3)4)57(90)70-37(12-8-10-23-62)52(85)71-40(19-21-49(82)83)55(88)74-43(28-34-14-16-35(78)17-15-34)58(91)76-44(29-47(66)80)59(92)72-41(22-25-96-7)56(89)77-50(33(5)6)61(94)95/h14-17,31-33,36-45,50,78H,8-13,18-30,62-64H2,1-7H3,(H2,65,79)(H2,66,80)(H2,67,81)(H,68,84)(H,69,87)(H,70,90)(H,71,85)(H,72,92)(H,73,93)(H,74,88)(H,75,86)(H,76,91)(H,77,89)(H,82,83)(H,94,95)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,50-/m0/s1