(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(2-azanylethanoylamino)-3-phenyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-amino-1-oxoethyl)amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(glycylamino)-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-(methylthio)butanoyl]amino]-3-hydroxy-butyric acid Formula: C45H69N13O16S MolecularWeight: 1080.17186

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CN

Isomeric SMILES

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

InChI

InChI=1S/C45H69N13O16S/c1-21(2)34(56-44(72)35(22(3)61)57-40(68)27(50-33(64)16-46)13-24-9-7-6-8-10-24)43(71)55-31(19-60)42(70)54-30(18-59)41(69)53-29(15-32(47)63)39(67)52-28(14-25-17-48-20-49-25)38(66)51-26(11-12-75-5)37(65)58-36(23(4)62)45(73)74/h6-10,17,20-23,26-31,34-36,59-62H,11-16,18-19,46H2,1-5H3,(H2,47,63)(H,48,49)(H,50,64)(H,51,66)(H,52,67)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,68)(H,58,65)(H,73,74)/t22-,23-,26+,27+,28+,29+,30+,31+,34+,35+,36+/m1/s1