(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]propanoyl]amino]-3-mercapto-propanoyl]amino]-3-mercapto-propanoyl]amino]-5-guanidino-valeric acid Formula: C44H69N15O13S2 MolecularWeight: 1080.24136

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)N)O

InChI

InChI=1S/C44H69N15O13S2/c1-22(35(63)57-31(19-73)41(69)58-32(20-74)40(68)54-28(43(71)72)12-8-14-50-44(47)48)52-38(66)30(17-33(61)62)56-42(70)34(23(2)60)59-39(67)29(16-25-18-49-21-51-25)55-37(65)27(11-6-7-13-45)53-36(64)26(46)15-24-9-4-3-5-10-24/h3-5,9-10,18,21-23,26-32,34,60,73-74H,6-8,11-17,19-20,45-46H2,1-2H3,(H,49,51)(H,52,66)(H,53,64)(H,54,68)(H,55,65)(H,56,70)(H,57,63)(H,58,69)(H,59,67)(H,61,62)(H,71,72)(H4,47,48,50)/t22-,23+,26-,27-,28-,29-,30-,31-,32-,34-/m0/s1