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

Systemtic Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid CAS Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[(2S)-2-amino-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-methyl-butanoyl]prolyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]succinic acid Formula: C64H103N17O20 MolecularWeight: 1430.60452

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(C(C)C)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N

InChI

InChI=1S/C64H103N17O20/c1-32(2)27-42(61(98)80-25-11-15-45(80)59(96)77-43(63(100)101)29-49(87)88)76-56(93)41(28-36-17-19-37(83)20-18-36)75-60(97)51(34(5)6)79-47(84)30-70-53(90)40(21-22-48(85)86)73-54(91)39(14-10-24-69-64(67)68)72-52(89)35(7)71-57(94)44(31-82)78-55(92)38(13-8-9-23-65)74-58(95)46-16-12-26-81(46)62(99)50(66)33(3)4/h17-20,32-35,38-46,50-51,82-83H,8-16,21-31,65-66H2,1-7H3,(H,70,90)(H,71,94)(H,72,89)(H,73,91)(H,74,95)(H,75,97)(H,76,93)(H,77,96)(H,78,92)(H,79,84)(H,85,86)(H,87,88)(H,100,101)(H4,67,68,69)/t35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-/m0/s1