(2S)-1-[(2S,3S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S,3S)-2-[2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2-azanylethanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid CAS Name: (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-1-oxohexyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinecarboxylic acid IUPAC Name: (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(glycylamino)-5-hydroxy-5-keto-pentanoyl]amino]-4-(methylthio)butanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]proline Formula: C63H102N16O18S MolecularWeight: 1403.64538

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCSC)NC(=O)C(CCC(=O)O)NC(=O)CN

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)CN

InChI

InChI=1S/C63H102N16O18S/c1-9-35(6)52(62(95)79-26-15-19-45(79)63(96)97)77-49(83)32-68-54(87)38(18-13-14-25-64)71-56(89)40(20-22-46(66)80)72-59(92)44(30-47(67)81)76-58(91)42(28-33(2)3)74-53(86)36(7)69-61(94)51(34(4)5)78-60(93)43(29-37-16-11-10-12-17-37)75-57(90)41(24-27-98-8)73-55(88)39(21-23-50(84)85)70-48(82)31-65/h10-12,16-17,33-36,38-45,51-52H,9,13-15,18-32,64-65H2,1-8H3,(H2,66,80)(H2,67,81)(H,68,87)(H,69,94)(H,70,82)(H,71,89)(H,72,92)(H,73,88)(H,74,86)(H,75,90)(H,76,91)(H,77,83)(H,78,93)(H,84,85)(H,96,97)/t35-,36-,38-,39-,40-,41-,42-,43-,44-,45-,51-,52-/m0/s1