(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]hexanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-5-guanidino-pentanoyl]amino]glutaric acid Formula: C54H99N21O18 MolecularWeight: 1330.49376

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C54H99N21O18/c1-27(2)40(49(90)72-34(16-19-37(77)78)47(88)70-33(15-10-26-66-54(62)63)46(87)73-36(51(92)93)18-21-39(81)82)74-50(91)41(28(3)76)75-48(89)35(17-20-38(79)80)71-45(86)32(14-9-25-65-53(60)61)69-44(85)31(13-8-24-64-52(58)59)68-43(84)30(12-5-7-23-56)67-42(83)29(57)11-4-6-22-55/h27-36,40-41,76H,4-26,55-57H2,1-3H3,(H,67,83)(H,68,84)(H,69,85)(H,70,88)(H,71,86)(H,72,90)(H,73,87)(H,74,91)(H,75,89)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H4,58,59,64)(H4,60,61,65)(H4,62,63,66)/t28-,29+,30+,31+,32+,33+,34+,35+,36+,40+,41+/m1/s1