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

Systemtic Name: (2S)-6-azanyl-2-[[(2S,3R)-2-[[(2S)-4-azanyl-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,4-dioxobutyl]amino]-3-hydroxy-1-oxobutyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-4-methyl-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-butanoyl]amino]-4-keto-butanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoic acid Formula: C43H76N12O17S MolecularWeight: 1065.19874

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C(C)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)O)N)O

InChI

InChI=1S/C43H76N12O17S/c1-18(2)14-24(48-37(65)28-11-9-13-55(28)42(70)26(16-56)50-38(66)30(46)19(3)57)34(62)51-27(17-73)36(64)53-33(22(6)60)41(69)54-32(21(5)59)40(68)49-25(15-29(45)61)35(63)52-31(20(4)58)39(67)47-23(43(71)72)10-7-8-12-44/h18-28,30-33,56-60,73H,7-17,44,46H2,1-6H3,(H2,45,61)(H,47,67)(H,48,65)(H,49,68)(H,50,66)(H,51,62)(H,52,63)(H,53,64)(H,54,69)(H,71,72)/t19-,20-,21-,22-,23+,24+,25+,26+,27+,28+,30+,31+,32+,33+/m1/s1