(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-4-(methylthio)-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopropyl]amino]-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-4-(methylthio)butanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-4-keto-butanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-valeric acid Formula: C63H102N14O15S MolecularWeight: 1327.63378

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCSC)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)N3CCCC3C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCCCN)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N)O

InChI

InChI=1S/C63H102N14O15S/c1-34(2)30-43(71-53(81)40(65)20-13-14-25-64)60(88)75-26-15-21-46(75)56(84)68-41(24-29-93-9)54(82)73-50(36(5)6)62(90)77-28-17-23-48(77)58(86)74-51(38(8)78)59(87)67-37(7)52(80)70-44(33-49(66)79)61(89)76-27-16-22-47(76)57(85)69-42(32-39-18-11-10-12-19-39)55(83)72-45(63(91)92)31-35(3)4/h10-12,18-19,34-38,40-48,50-51,78H,13-17,20-33,64-65H2,1-9H3,(H2,66,79)(H,67,87)(H,68,84)(H,69,85)(H,70,80)(H,71,81)(H,72,83)(H,73,82)(H,74,86)(H,91,92)/t37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1