(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-butanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxobutyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propionic acid Formula: C63H88N12O13S MolecularWeight: 1253.51042

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)N

InChI

InChI=1S/C63H88N12O13S/c1-8-36(6)52(73-54(78)42(64)31-40-32-66-43-23-16-15-22-41(40)43)60(84)74-53(37(7)76)61(85)67-44(25-26-50(65)77)55(79)71-48(33-89)57(81)68-45(29-38-18-11-9-12-19-38)56(80)69-46(28-34(2)3)62(86)75-27-17-24-49(75)58(82)72-51(35(4)5)59(83)70-47(63(87)88)30-39-20-13-10-14-21-39/h9-16,18-23,32,34-37,42,44-49,51-53,66,76,89H,8,17,24-31,33,64H2,1-7H3,(H2,65,77)(H,67,85)(H,68,81)(H,69,80)(H,70,83)(H,71,79)(H,72,82)(H,73,78)(H,74,84)(H,87,88)/t36-,37+,42-,44-,45-,46-,47-,48-,49-,51-,52-,53-/m0/s1