(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]propanoyl]amino]hexanoic acid Formula: C58H85N17O15 MolecularWeight: 1260.4004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCN=C(N)N)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C58H85N17O15/c1-32(48(81)71-40(56(89)90)18-9-10-24-59)68-51(84)41(27-34-13-5-3-6-14-34)72-53(86)42(29-36-20-22-37(77)23-21-36)73-54(87)44(30-46(79)80)69-45(78)31-67-50(83)39(19-12-26-66-58(63)64)70-52(85)43(28-35-15-7-4-8-16-35)74-55(88)47(33(2)76)75-49(82)38(60)17-11-25-65-57(61)62/h3-8,13-16,20-23,32-33,38-44,47,76-77H,9-12,17-19,24-31,59-60H2,1-2H3,(H,67,83)(H,68,84)(H,69,78)(H,70,85)(H,71,81)(H,72,86)(H,73,87)(H,74,88)(H,75,82)(H,79,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/t32-,33+,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1