(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]glutaric acid Formula: C58H96N16O24 MolecularWeight: 1401.47564

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C58H96N16O24/c1-8-27(6)44(54(94)70-36(24-75)51(91)73-45(28(7)76)55(95)65-31(14-17-39(78)79)47(87)67-33(57(97)98)15-18-40(80)81)72-50(90)34(21-25(2)3)68-49(89)35(23-42(84)85)69-52(92)37-12-10-20-74(37)56(96)32(11-9-19-63-58(61)62)66-53(93)43(26(4)5)71-48(88)30(13-16-38(60)77)64-46(86)29(59)22-41(82)83/h25-37,43-45,75-76H,8-24,59H2,1-7H3,(H2,60,77)(H,64,86)(H,65,95)(H,66,93)(H,67,87)(H,68,89)(H,69,92)(H,70,94)(H,71,88)(H,72,90)(H,73,91)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,97,98)(H4,61,62,63)/t27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,43-,44-,45-/m0/s1