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

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]hexanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1-oxohexyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]hexanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]hexanoyl]amino]hexanoic acid Formula: C45H76N14O15S MolecularWeight: 1085.23474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CS)N

Isomeric SMILES

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

InChI

InChI=1S/C45H76N14O15S/c1-23(2)15-29(39(67)56-31(17-35(63)64)41(69)53-27(9-4-6-12-46)38(66)54-28(45(73)74)10-5-7-13-47)55-40(68)30(16-25-18-49-22-51-25)52-34(62)19-50-42(70)33-11-8-14-59(33)44(72)32(20-60)57-43(71)36(24(3)61)58-37(65)26(48)21-75/h18,22-24,26-33,36,60-61,75H,4-17,19-21,46-48H2,1-3H3,(H,49,51)(H,50,70)(H,52,62)(H,53,69)(H,54,66)(H,55,68)(H,56,67)(H,57,71)(H,58,65)(H,63,64)(H,73,74)/t24-,26+,27+,28+,29+,30+,31+,32+,33+,36+/m1/s1