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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxypropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propionic acid Formula: C50H86N18O22 MolecularWeight: 1291.32524

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)CNC(=O)C(CO)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)N

InChI

InChI=1S/C50H86N18O22/c1-5-22(4)37(67-40(80)25(12-33(52)75)60-42(82)28(17-71)64-44(84)30(19-73)63-41(81)27(16-70)58-35(77)14-57-38(78)23(51)15-69)47(87)59-24(8-6-10-56-50(54)55)39(79)62-29(18-72)43(83)61-26(13-34(53)76)48(88)68-11-7-9-32(68)45(85)66-36(21(2)3)46(86)65-31(20-74)49(89)90/h21-32,36-37,69-74H,5-20,51H2,1-4H3,(H2,52,75)(H2,53,76)(H,57,78)(H,58,77)(H,59,87)(H,60,82)(H,61,83)(H,62,79)(H,63,81)(H,64,84)(H,65,86)(H,66,85)(H,67,80)(H,89,90)(H4,54,55,56)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,36-,37-/m0/s1