(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid

Systemtic Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-2-[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-oxidanyl-butanoyl]amino]ethanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butyric acid Formula: C46H77N13O13 MolecularWeight: 1020.18288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(C)C)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N)O

InChI

InChI=1S/C46H77N13O13/c1-22(2)18-30(56-42(68)34(47)23(3)4)40(66)53-25(7)38(64)58-36(26(8)60)43(69)52-21-32(62)54-29(16-13-17-50-46(48)49)39(65)51-20-33(63)55-31(19-28-14-11-10-12-15-28)41(67)59-37(27(9)61)44(70)57-35(24(5)6)45(71)72/h10-12,14-15,22-27,29-31,34-37,60-61H,13,16-21,47H2,1-9H3,(H,51,65)(H,52,69)(H,53,66)(H,54,62)(H,55,63)(H,56,68)(H,57,70)(H,58,64)(H,59,67)(H,71,72)(H4,48,49,50)/t25-,26+,27+,29-,30-,31-,34-,35-,36-,37-/m0/s1