(2S)-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-4-oxidanylidene-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-4-azanyl-4-oxidanylidene-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-1,4-dioxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]butyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-4-keto-2-[[(2S)-prolyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-valeric acid Formula: C54H90N12O13 MolecularWeight: 1115.365

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C2CCCN2

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCCN2)O

InChI

InChI=1S/C54H90N12O13/c1-29(2)22-37(61-52(76)41(27-43(56)68)63-47(71)35-19-15-21-57-35)49(73)59-36(18-13-14-20-55)48(72)60-38(23-30(3)4)50(74)62-40(26-34-16-11-10-12-17-34)46(70)58-28-44(69)66-45(33(9)67)53(77)64-39(24-31(5)6)51(75)65-42(54(78)79)25-32(7)8/h10-12,16-17,29-33,35-42,45,57,67H,13-15,18-28,55H2,1-9H3,(H2,56,68)(H,58,70)(H,59,73)(H,60,72)(H,61,76)(H,62,74)(H,63,71)(H,64,77)(H,65,75)(H,66,69)(H,78,79)/t33-,35+,36+,37+,38+,39+,40+,41+,42+,45+/m1/s1