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

C233H295F18N45O63 — CID 157131005

IUPAC4-(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
SMILESCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.CNCCCCCC(=O)CC(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.COC(=O)[C@H](CCC(=O)CCCOCCOCCCC(=O)CCC(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CC(=O)CCCCCN)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C108H133F9N22O28.C107H131F9N22O28.C18H31NO7/c1-121-45-7-5-6-14-80(146)58-105(42-39-77(143)18-11-49-165-55-52-162-46-8-15-74(140)33-36-81(96(153)159-2)128-90(147)65-21-27-71(28-22-65)137(99(156)106(109,110)111)62-68-59-122-87-84(125-68)93(150)134-102(118)131-87,43-40-78(144)19-12-50-166-56-53-163-47-9-16-75(141)34-37-82(97(154)160-3)129-91(148)66-23-29-72(30-24-66)138(100(157)107(112,113)114)63-69-60-123-88-85(126-69)94(151)135-103(119)132-88)44-41-79(145)20-13-51-167-57-54-164-48-10-17-76(142)35-38-83(98(155)161-4)130-92(149)67-25-31-73(32-26-67)139(101(158)108(115,116)117)64-70-61-124-89-86(127-70)95(152)136-104(120)133-89;1-158-95(152)80(127-89(146)64-20-26-70(27-21-64)136(98(155)105(108,109)110)61-67-58-121-86-83(124-67)92(149)133-101(118)130-86)35-32-73(139)14-7-45-161-51-54-164-48-10-17-76(142)38-41-104(57-79(145)13-5-4-6-44-117,42-39-77(143)18-11-49-165-55-52-162-46-8-15-74(140)33-36-81(96(153)159-2)128-90(147)65-22-28-71(29-23-65)137(99(156)106(111,112)113)62-68-59-122-87-84(125-68)93(150)134-102(119)131-87)43-40-78(144)19-12-50-166-56-53-163-47-9-16-75(141)34-37-82(97(154)160-3)129-91(148)66-24-30-72(31-25-66)138(100(157)107(114,115)116)63-69-60-123-88-85(126-69)94(151)135-103(120)132-88;1-2-3-4-5-6-7-14(20)19-18(11-8-15(21)22,12-9-16(23)24)13-10-17(25)26/h21-32,59-61,81-83,121H,5-20,33-58,62-64H2,1-4H3,(H,128,147)(H,129,148)(H,130,149)(H3,118,122,131,134,150)(H3,119,123,132,135,151)(H3,120,124,133,136,152);20-31,58-60,80-82H,4-19,32-57,61-63,117H2,1-3H3,(H,127,146)(H,128,147)(H,129,148)(H3,118,121,130,133,149)(H3,119,122,131,134,150)(H3,120,123,132,135,151);2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t81-,82-,83-;80-,81-,82-;/m00./s1
InChIKeyAJBNFWQBPZFKBK-ADIQXKLESA-N
MW5076.14 g/mol
LogP19.77
Rot. Bonds169

About 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

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 (PubChem CID 157131005) has the molecular formula C233H295F18N45O63 and a molecular weight of 5076.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID157131005
Molecular FormulaC233H295F18N45O63
Molecular Weight5076.14 g/mol
Exact Mass5073.10
IUPAC Name4-(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
SMILESCCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.CNCCCCCC(=O)CC(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.COC(=O)[C@H](CCC(=O)CCCOCCOCCCC(=O)CCC(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CC(=O)CCCCCN)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C108H133F9N22O28.C107H131F9N22O28.C18H31NO7/c1-121-45-7-5-6-14-80(146)58-105(42-39-77(143)18-11-49-165-55-52-162-46-8-15-74(140)33-36-81(96(153)159-2)128-90(147)65-21-27-71(28-22-65)137(99(156)106(109,110)111)62-68-59-122-87-84(125-68)93(150)134-102(118)131-87,43-40-78(144)19-12-50-166-56-53-163-47-9-16-75(141)34-37-82(97(154)160-3)129-91(148)66-23-29-72(30-24-66)138(100(157)107(112,113)114)63-69-60-123-88-85(126-69)94(151)135-103(119)132-88)44-41-79(145)20-13-51-167-57-54-164-48-10-17-76(142)35-38-83(98(155)161-4)130-92(149)67-25-31-73(32-26-67)139(101(158)108(115,116)117)64-70-61-124-89-86(127-70)95(152)136-104(120)133-89;1-158-95(152)80(127-89(146)64-20-26-70(27-21-64)136(98(155)105(108,109)110)61-67-58-121-86-83(124-67)92(149)133-101(118)130-86)35-32-73(139)14-7-45-161-51-54-164-48-10-17-76(142)38-41-104(57-79(145)13-5-4-6-44-117,42-39-77(143)18-11-49-165-55-52-162-46-8-15-74(140)33-36-81(96(153)159-2)128-90(147)65-22-28-71(29-23-65)137(99(156)106(111,112)113)62-68-59-122-87-84(125-68)93(150)134-102(119)131-87)43-40-78(144)19-12-50-166-56-53-163-47-9-16-75(141)34-37-82(97(154)160-3)129-91(148)66-24-30-72(31-25-66)138(100(157)107(114,115)116)63-69-60-123-88-85(126-69)94(151)135-103(120)132-88;1-2-3-4-5-6-7-14(20)19-18(11-8-15(21)22,12-9-16(23)24)13-10-17(25)26/h21-32,59-61,81-83,121H,5-20,33-58,62-64H2,1-4H3,(H,128,147)(H,129,148)(H,130,149)(H3,118,122,131,134,150)(H3,119,123,132,135,151)(H3,120,124,133,136,152);20-31,58-60,80-82H,4-19,32-57,61-63,117H2,1-3H3,(H,127,146)(H,128,147)(H,129,148)(H3,118,121,130,133,149)(H3,119,122,131,134,150)(H3,120,123,132,135,151);2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t81-,82-,83-;80-,81-,82-;/m00./s1
InChIKeyAJBNFWQBPZFKBK-ADIQXKLESA-N
XLogP19.77
TPSA1568.35 Ų
H-Bond Donors24
H-Bond Acceptors86
Rotatable Bonds169
Heavy Atoms359
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005076.14
LogP ≤ 519.77
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1086

Analyze 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 with MolForge

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Related Compounds

methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[7-[6-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]-3-oxohexyl]-14-[[(2R)-6-azido-2-[4-(methylamino)butyl]-4-oxohexanoyl]amino]-7-methyl-4,9-dioxotetradecoxy]-5-oxooctanoate
CID 159835888
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[4-(5-aminopentylamino)-4-oxobutyl]amino]-5-oxopentanoic acid
CID 144610537
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate
CID 175739029
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
(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)-5-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
CID 159935358
bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 136680333
(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
CID 166074890
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 144947751
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 136980975
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
2-methylpropyl 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 170121622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.CNCCCCCC(=O)CC(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.COC(=O)[C@H](CCC(=O)CCCOCCOCCCC(=O)CCC(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)(CCC(=O)CCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC)CC(=O)CCCCCN)NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is AJBNFWQBPZFKBK-ADIQXKLESA-N. The full InChI is InChI=1S/C108H133F9N22O28.C107H131F9N22O28.C18H31NO7/c1-121-45-7-5-6-14-80(146)58-105(42-39-77(143)18-11-49-165-55-52-162-46-8-15-74(140)33-36-81(96(153)159-2)128-90(147)65-21-27-71(28-22-65)137(99(156)106(109,110)111)62-68-59-122-87-84(125-68)93(150)134-102(118)131-87,43-40-78(144)19-12-50-166-56-53-163-47-9-16-75(141)34-37-82(97(154)160-3)129-91(148)66-23-29-72(30-24-66)138(100(157)107(112,113)114)63-69-60-123-88-85(126-69)94(151)135-103(119)132-88)44-41-79(145)20-13-51-167-57-54-164-48-10-17-76(142)35-38-83(98(155)161-4)130-92(149)67-25-31-73(32-26-67)139(101(158)108(115,116)117)64-70-61-124-89-86(127-70)95(152)136-104(120)133-89;1-158-95(152)80(127-89(146)64-20-26-70(27-21-64)136(98(155)105(108,109)110)61-67-58-121-86-83(124-67)92(149)133-101(118)130-86)35-32-73(139)14-7-45-161-51-54-164-48-10-17-76(142)38-41-104(57-79(145)13-5-4-6-44-117,42-39-77(143)18-11-49-165-55-52-162-46-8-15-74(140)33-36-81(96(153)159-2)128-90(147)65-22-28-71(29-23-65)137(99(156)106(111,112)113)62-68-59-122-87-84(125-68)93(150)134-102(119)131-87)43-40-78(144)19-12-50-166-56-53-163-47-9-16-75(141)34-37-82(97(154)160-3)129-91(148)66-24-30-72(31-25-66)138(100(157)107(114,115)116)63-69-60-123-88-85(126-69)94(151)135-103(120)132-88;1-2-3-4-5-6-7-14(20)19-18(11-8-15(21)22,12-9-16(23)24)13-10-17(25)26/h21-32,59-61,81-83,121H,5-20,33-58,62-64H2,1-4H3,(H,128,147)(H,129,148)(H,130,149)(H3,118,122,131,134,150)(H3,119,123,132,135,151)(H3,120,124,133,136,152);20-31,58-60,80-82H,4-19,32-57,61-63,117H2,1-3H3,(H,127,146)(H,128,147)(H,129,148)(H3,118,121,130,133,149)(H3,119,122,131,134,150)(H3,120,123,132,135,151);2-13H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t81-,82-,83-;80-,81-,82-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 5076.14 g/mol, XLogP of 19.77, 169 rotatable bonds, 24 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157131005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).