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

Systemtic Name: (2S)-6-azanyl-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid Openeye Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid CAS Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-1-oxo-2-(1-oxotetradecylamino)pentyl]amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]hexanoic acid IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid Traditional Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]-4-(methylthio)butanoyl]amino]propanoyl]prolyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoic acid Formula: C64H103N9O13S MolecularWeight: 1238.62012

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O

InChI

InChI=1S/C64H103N9O13S/c1-8-9-10-11-12-13-14-15-16-17-18-24-55(77)66-50(37-41(2)3)58(79)67-48(33-36-87-7)57(78)71-53(40-45-27-31-47(76)32-28-45)63(84)73-35-21-23-54(73)61(82)72-56(43(6)74)62(83)70-52(39-44-25-29-46(75)30-26-44)60(81)69-51(38-42(4)5)59(80)68-49(64(85)86)22-19-20-34-65/h25-32,41-43,48-54,56,74-76H,8-24,33-40,65H2,1-7H3,(H,66,77)(H,67,79)(H,68,80)(H,69,81)(H,70,83)(H,71,78)(H,72,82)(H,85,86)/t43-,48+,49+,50+,51+,52+,53+,54+,56+/m1/s1