(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]ethanoylamino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[2-[2-[[(2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]ethanoylamino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]ethanoylamino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxohexyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-mercapto-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-(methylthio)butanoyl]amino]-3-mercapto-propanoyl]amino]-4-methyl-valeric acid Formula: C62H102N16O14S2 MolecularWeight: 1359.70208

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)O)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(C)N

Isomeric SMILES

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

InChI

InChI=1S/C62H102N16O14S2/c1-11-37(8)52(78-51(81)31-68-54(83)43(23-34(2)3)73-59(88)45(26-39-17-13-12-14-18-39)74-58(87)44(24-35(4)5)72-53(82)38(9)64)61(90)75-46(27-40-28-65-33-69-40)55(84)67-29-49(79)66-30-50(80)70-41(19-15-16-21-63)56(85)71-42(20-22-94-10)57(86)77-48(32-93)60(89)76-47(62(91)92)25-36(6)7/h12-14,17-18,28,33-38,41-48,52,93H,11,15-16,19-27,29-32,63-64H2,1-10H3,(H,65,69)(H,66,79)(H,67,84)(H,68,83)(H,70,80)(H,71,85)(H,72,82)(H,73,88)(H,74,87)(H,75,90)(H,76,89)(H,77,86)(H,78,81)(H,91,92)/t37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,52-/m0/s1