6-azanyl-2-[[2-[[2-[[1-[1-[2-[[2-[[1-[2-(2-azanylpropanoylamino)-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

Systemtic Name: 6-azanyl-2-[[2-[[2-[[1-[1-[2-[[2-[[1-[2-(2-azanylpropanoylamino)-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Openeye Name: 6-amino-2-[[2-[[2-[[1-[1-[2-[[2-[[1-[2-(2-aminopropanoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid CAS Name: 6-amino-2-[[2-[[2-[[[1-[[1-[2-[[2-[[[1-[2-[(2-amino-1-oxopropyl)amino]-1-oxo-6-[(2,2,2-trifluoro-1-oxoethyl)amino]hexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]hexanoic acid IUPAC Name: 6-amino-2-[[2-[[2-[[1-[1-[2-[[2-[[1-[2-(2-aminopropanoylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Traditional Name: 2-[[2-[[2-[[1-[1-[2-[[2-[[1-[2-(alanylamino)-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxy-prolyl]-4-hydroxy-prolyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-hexanoic acid Formula: C57H81F3N12O18 MolecularWeight: 1279.31785

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C2CC(CN2C(=O)C3CC(CN3C(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(C)N)O)O)O

Isomeric SMILES

CC(C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C2CC(CN2C(=O)C3CC(CN3C(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(C)N)O)O)O

InChI

InChI=1S/C57H81F3N12O18/c1-29(62)46(79)64-37(8-4-6-20-63-56(90)57(58,59)60)52(85)70-21-7-10-42(70)49(82)68-41(28-73)48(81)67-40(23-32-13-17-34(76)18-14-32)53(86)72-27-36(78)25-44(72)54(87)71-26-35(77)24-43(71)50(83)69-45(30(2)74)51(84)66-39(22-31-11-15-33(75)16-12-31)47(80)65-38(55(88)89)9-3-5-19-61/h11-18,29-30,35-45,73-78H,3-10,19-28,61-62H2,1-2H3,(H,63,90)(H,64,79)(H,65,80)(H,66,84)(H,67,81)(H,68,82)(H,69,83)(H,88,89)