(2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoic acid

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]hexanoic acid Formula: C50H81N13O19 MolecularWeight: 1168.25384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C50H81N13O19/c1-24(2)17-28(52)41(72)61-35(22-64)46(77)55-29(11-13-37(66)67)42(73)58-32(19-27-21-53-23-54-27)45(76)62-40(26(5)65)48(79)56-30(12-14-38(68)69)43(74)59-33(20-39(70)71)44(75)60-34(18-25(3)4)49(80)63-16-8-10-36(63)47(78)57-31(50(81)82)9-6-7-15-51/h21,23-26,28-36,40,64-65H,6-20,22,51-52H2,1-5H3,(H,53,54)(H,55,77)(H,56,79)(H,57,78)(H,58,73)(H,59,74)(H,60,75)(H,61,72)(H,62,76)(H,66,67)(H,68,69)(H,70,71)(H,81,82)/t26-,28+,29+,30+,31+,32+,33+,34+,35+,36+,40+/m1/s1