tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate

C274H367F6N29O80 — CID 158454784

IUPACtert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](N)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC(C)(C)C.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C55H72F3N7O16.C54H72O15.2C53H73N7O15.C39H63NO13.C20H14F3N7O6/c1-7-19-78-37-54(38-79-20-8-2,39-80-21-9-3)34-44(67)18-23-73-25-27-75-29-31-77-33-32-76-30-28-74-26-24-72-22-10-11-43(66)16-17-45(50(70)81-53(4,5)6)62-48(68)40-12-14-42(15-13-40)65(51(71)55(56,57)58)36-41-35-60-47-46(61-41)49(69)64-52(59)63-47;1-7-23-65-40-54(41-66-24-8-2,42-67-25-9-3)38-44(56)22-27-60-29-31-62-33-35-64-37-36-63-34-32-61-30-28-59-26-14-15-43(55)20-21-49(52(58)69-53(4,5)6)51(57)68-39-50-47-18-12-10-16-45(47)46-17-11-13-19-48(46)50;2*1-7-19-72-37-53(38-73-20-8-2,39-74-21-9-3)34-44(62)18-23-67-25-27-69-29-31-71-33-32-70-30-28-68-26-24-66-22-10-11-43(61)16-17-45(50(65)75-52(4,5)6)58-48(63)40-12-14-41(15-13-40)55-35-42-36-56-47-46(57-42)49(64)60-51(54)59-47;1-7-15-50-31-39(32-51-16-8-2,33-52-17-9-3)30-35(42)14-19-45-21-23-47-25-27-49-29-28-48-26-24-46-22-20-44-18-10-11-34(41)12-13-36(40)37(43)53-38(4,5)6;21-20(22,23)18(35)29(8-10-7-25-15-14(26-10)16(33)28-19(24)27-15)11-3-1-9(2-4-11)17(34)36-30-12(31)5-6-13(30)32/h1-3,12-15,35,45H,10-11,16-34,36-39H2,4-6H3,(H,62,68)(H3,59,60,63,64,69);1-3,10-13,16-19,49-50H,14-15,20-42H2,4-6H3;2*1-3,12-15,36,45,55H,10-11,16-35,37-39H2,4-6H3,(H,58,63)(H3,54,56,59,60,64);1-3,36H,10-33,40H2,4-6H3;1-4,7H,5-6,8H2,(H3,24,25,27,28,33)/t45-;49-;2*45-;36-;/m01000./s1
InChIKeyHEKZJPLSVRATMA-JMWMUQNOSA-N
MW5461.06 g/mol
LogP17.66
Rot. Bonds208

About tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate

tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 158454784) has the molecular formula C274H367F6N29O80 and a molecular weight of 5461.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID158454784
Molecular FormulaC274H367F6N29O80
Molecular Weight5461.06 g/mol
Exact Mass5457.54
IUPAC Nametert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](N)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC(C)(C)C.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C55H72F3N7O16.C54H72O15.2C53H73N7O15.C39H63NO13.C20H14F3N7O6/c1-7-19-78-37-54(38-79-20-8-2,39-80-21-9-3)34-44(67)18-23-73-25-27-75-29-31-77-33-32-76-30-28-74-26-24-72-22-10-11-43(66)16-17-45(50(70)81-53(4,5)6)62-48(68)40-12-14-42(15-13-40)65(51(71)55(56,57)58)36-41-35-60-47-46(61-41)49(69)64-52(59)63-47;1-7-23-65-40-54(41-66-24-8-2,42-67-25-9-3)38-44(56)22-27-60-29-31-62-33-35-64-37-36-63-34-32-61-30-28-59-26-14-15-43(55)20-21-49(52(58)69-53(4,5)6)51(57)68-39-50-47-18-12-10-16-45(47)46-17-11-13-19-48(46)50;2*1-7-19-72-37-53(38-73-20-8-2,39-74-21-9-3)34-44(62)18-23-67-25-27-69-29-31-71-33-32-70-30-28-68-26-24-66-22-10-11-43(61)16-17-45(50(65)75-52(4,5)6)58-48(63)40-12-14-41(15-13-40)55-35-42-36-56-47-46(57-42)49(64)60-51(54)59-47;1-7-15-50-31-39(32-51-16-8-2,33-52-17-9-3)30-35(42)14-19-45-21-23-47-25-27-49-29-28-48-26-24-46-22-20-44-18-10-11-34(41)12-13-36(40)37(43)53-38(4,5)6;21-20(22,23)18(35)29(8-10-7-25-15-14(26-10)16(33)28-19(24)27-15)11-3-1-9(2-4-11)17(34)36-30-12(31)5-6-13(30)32/h1-3,12-15,35,45H,10-11,16-34,36-39H2,4-6H3,(H,62,68)(H3,59,60,63,64,69);1-3,10-13,16-19,49-50H,14-15,20-42H2,4-6H3;2*1-3,12-15,36,45,55H,10-11,16-35,37-39H2,4-6H3,(H,58,63)(H3,54,56,59,60,64);1-3,36H,10-33,40H2,4-6H3;1-4,7H,5-6,8H2,(H3,24,25,27,28,33)/t45-;49-;2*45-;36-;/m01000./s1
InChIKeyHEKZJPLSVRATMA-JMWMUQNOSA-N
XLogP17.66
TPSA1375.73 Ų
H-Bond Donors14
H-Bond Acceptors99
Rotatable Bonds208
Heavy Atoms389
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005461.06
LogP ≤ 517.66
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1099

Analyze tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-propoxyoctanoic acid;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexan-3-one
CID 162079899
tert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 139509419
(2S)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3-oxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]-N-[(3S)-2,2-dimethyl-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[(4-methylphenyl)-diphenylmethyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxononan-3-yl]benzamide;tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[(4-methylphenyl)-diphenylmethyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxooctanoate;carbon dioxide;ethane;2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid;(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[6-[[(4-methylphenyl)-diphenylmethyl]amino]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate;N'-[(4-methylphenyl)-diphenylmethyl]ethane-1,2-diamine
CID 165003465
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]octanoic acid
CID 138644266
lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-5-oxononanoic acid;3-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]propan-1-amine;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-9-[2-[2-(3-azidopropoxy)ethoxy]ethoxy]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxononanoate;hydroxide
CID 158021099
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
ditert-butyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3,3-difluoropentanedioate
CID 135501238
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-9-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]-5-oxononanoic acid
CID 135967069
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-hydroxy-7,7-bis(hydroxymethyl)-5-oxooctanoic acid;bis((2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-6-(2,6,7-trioxa-1-borabicyclo[2.2.2]octan-4-yl)hexanoic acid);(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid;fluorine-18(1-);methane;trimethyl borate
CID 164953686
methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoate
CID 135967047
bis(2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[3-[2-(2-benzamidoethoxy)ethoxy]propanoylamino]-5-oxooctanoic acid);ethane
CID 158660100
4-(2-carboxyethyl)-4-(octanoylamino)heptanedioic acid;methyl (2S)-8-[2-[14-amino-7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-4,9-dioxotetradecoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-14-(methylamino)-4,9-dioxotetradecoxy]ethoxy]-5-oxooctanoate
CID 157131005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 158454784) is tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate is C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](N)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC(C)(C)C.C#CCOCC(COCC#C)(COCC#C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OC(C)(C)C.Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is HEKZJPLSVRATMA-JMWMUQNOSA-N. The full InChI is InChI=1S/C55H72F3N7O16.C54H72O15.2C53H73N7O15.C39H63NO13.C20H14F3N7O6/c1-7-19-78-37-54(38-79-20-8-2,39-80-21-9-3)34-44(67)18-23-73-25-27-75-29-31-77-33-32-76-30-28-74-26-24-72-22-10-11-43(66)16-17-45(50(70)81-53(4,5)6)62-48(68)40-12-14-42(15-13-40)65(51(71)55(56,57)58)36-41-35-60-47-46(61-41)49(69)64-52(59)63-47;1-7-23-65-40-54(41-66-24-8-2,42-67-25-9-3)38-44(56)22-27-60-29-31-62-33-35-64-37-36-63-34-32-61-30-28-59-26-14-15-43(55)20-21-49(52(58)69-53(4,5)6)51(57)68-39-50-47-18-12-10-16-45(47)46-17-11-13-19-48(46)50;2*1-7-19-72-37-53(38-73-20-8-2,39-74-21-9-3)34-44(62)18-23-67-25-27-69-29-31-71-33-32-70-30-28-68-26-24-66-22-10-11-43(61)16-17-45(50(65)75-52(4,5)6)58-48(63)40-12-14-41(15-13-40)55-35-42-36-56-47-46(57-42)49(64)60-51(54)59-47;1-7-15-50-31-39(32-51-16-8-2,33-52-17-9-3)30-35(42)14-19-45-21-23-47-25-27-49-29-28-48-26-24-46-22-20-44-18-10-11-34(41)12-13-36(40)37(43)53-38(4,5)6;21-20(22,23)18(35)29(8-10-7-25-15-14(26-10)16(33)28-19(24)27-15)11-3-1-9(2-4-11)17(34)36-30-12(31)5-6-13(30)32/h1-3,12-15,35,45H,10-11,16-34,36-39H2,4-6H3,(H,62,68)(H3,59,60,63,64,69);1-3,10-13,16-19,49-50H,14-15,20-42H2,4-6H3;2*1-3,12-15,36,45,55H,10-11,16-35,37-39H2,4-6H3,(H,58,63)(H3,54,56,59,60,64);1-3,36H,10-33,40H2,4-6H3;1-4,7H,5-6,8H2,(H3,24,25,27,28,33)/t45-;49-;2*45-;36-;/m01000./s1.
What are the key properties of tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 5461.06 g/mol, XLogP of 17.66, 208 rotatable bonds, 14 hydrogen bond donors, and 99 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;bis(tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate);tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octanoate;3-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[3-oxo-6-[2-[2-[2-[2-[2-[3-oxo-6-prop-2-ynoxy-5,5-bis(prop-2-ynoxymethyl)hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexyl]propanedioate;(2,5-dioxopyrrolidin-1-yl) 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 158454784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).