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

Systemtic Name: (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]propanoic acid CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]propionic acid Formula: C50H82N18O18 MolecularWeight: 1223.29588

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(CO)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C50H82N18O18/c1-23(48(85)86)59-40(77)31(19-35(52)74)62-42(79)32(21-70)64-43(80)33(22-71)65-46(83)37(25(3)73)67-39(76)28(12-7-15-57-49(53)54)60-44(81)34-14-9-17-68(34)47(84)29(13-8-16-58-50(55)56)61-41(78)30(18-26-10-5-4-6-11-26)63-45(82)36(24(2)72)66-38(75)27(51)20-69/h4-6,10-11,23-25,27-34,36-37,69-73H,7-9,12-22,51H2,1-3H3,(H2,52,74)(H,59,77)(H,60,81)(H,61,78)(H,62,79)(H,63,82)(H,64,80)(H,65,83)(H,66,75)(H,67,76)(H,85,86)(H4,53,54,57)(H4,55,56,58)/t23-,24+,25+,27-,28-,29-,30-,31-,32-,33-,34-,36-,37-/m0/s1