(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

C331H447F3N24O80 — CID 165003465

IUPAC(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
SMILESCC.CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4nc(N)[nH]c(=O)c4n3)C(=O)C(F)(F)F)cc2)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCN)(c2ccccc2)c2ccccc2)cc1.NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21.O=C=O
InChIInChI=1S/C75H103F3N8O17.C75H104N2O18.C65H88N2O15.C50H80N8O18.C24H27NO6.C22H24N2.C17H15NO4.C2H6.CO2/c1-57-19-23-61(24-20-57)74(59-13-7-5-8-14-59,60-15-9-6-10-16-60)81-30-11-17-65(88)29-32-93-34-36-95-38-40-97-42-44-99-46-48-101-50-52-103-54-53-102-51-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-12-18-64(87)27-28-66(73(2,3)4)83-69(89)58-21-25-63(26-22-58)86(71(91)75(76,77)78)56-62-55-80-68-67(82-62)70(90)85-72(79)84-68;1-60-27-29-63(30-28-60)75(61-17-7-5-8-18-61,62-19-9-6-10-20-62)76-34-15-21-65(79)33-36-83-38-40-85-42-44-87-46-48-89-50-52-91-54-56-93-58-57-92-55-53-90-51-49-88-47-45-86-43-41-84-39-37-82-35-16-22-64(78)31-32-71(72(80)95-74(2,3)4)77-73(81)94-59-70-68-25-13-11-23-66(68)67-24-12-14-26-69(67)70;1-54-22-24-57(25-23-54)65(55-13-4-2-5-14-55,56-15-6-3-7-16-56)67-27-12-17-58(68)26-29-70-31-33-72-35-37-74-39-41-76-43-45-78-47-49-80-51-52-81-50-48-79-46-44-77-42-40-75-38-36-73-34-32-71-30-28-66-64(69)82-53-63-61-20-10-8-18-59(61)60-19-9-11-21-62(60)63;51-12-1-3-43(60)11-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-34-76-36-35-75-33-31-73-29-27-71-25-23-69-21-19-67-17-15-65-13-2-4-42(59)9-10-44(49(63)64)56-47(61)39-5-7-40(8-6-39)53-37-41-38-54-46-45(55-41)48(62)58-50(52)57-46;1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-18-12-14-21(15-13-18)22(24-17-16-23,19-8-4-2-5-9-19)20-10-6-3-7-11-20;19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2;2-1-3/h5-10,13-16,19-26,55,66,81H,11-12,17-18,27-54,56H2,1-4H3,(H,83,89)(H3,79,80,84,85,90);5-14,17-20,23-30,70-71,76H,15-16,21-22,31-59H2,1-4H3,(H,77,81);2-11,13-16,18-25,63,67H,12,17,26-53H2,1H3,(H,66,69);5-8,38,44,53H,1-4,9-37,51H2,(H,56,61)(H,63,64)(H3,52,54,57,58,62);4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27);2-15,24H,16-17,23H2,1H3;1-8,15H,9-10H2,(H,18,21)(H,19,20);1-2H3;/t66-;71-;;44-;20-;;;;/m00.00..../s1
InChIKeyIPKUAJLTTATQJS-VDICXBPPSA-N
MW6099.30 g/mol
LogP39.15
Rot. Bonds229

About (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

(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 (PubChem CID 165003465) has the molecular formula C331H447F3N24O80 and a molecular weight of 6099.30 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165003465
Molecular FormulaC331H447F3N24O80
Molecular Weight6099.30 g/mol
Exact Mass6095.16
IUPAC Name(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
SMILESCC.CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4nc(N)[nH]c(=O)c4n3)C(=O)C(F)(F)F)cc2)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCN)(c2ccccc2)c2ccccc2)cc1.NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21.O=C=O
InChIInChI=1S/C75H103F3N8O17.C75H104N2O18.C65H88N2O15.C50H80N8O18.C24H27NO6.C22H24N2.C17H15NO4.C2H6.CO2/c1-57-19-23-61(24-20-57)74(59-13-7-5-8-14-59,60-15-9-6-10-16-60)81-30-11-17-65(88)29-32-93-34-36-95-38-40-97-42-44-99-46-48-101-50-52-103-54-53-102-51-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-12-18-64(87)27-28-66(73(2,3)4)83-69(89)58-21-25-63(26-22-58)86(71(91)75(76,77)78)56-62-55-80-68-67(82-62)70(90)85-72(79)84-68;1-60-27-29-63(30-28-60)75(61-17-7-5-8-18-61,62-19-9-6-10-20-62)76-34-15-21-65(79)33-36-83-38-40-85-42-44-87-46-48-89-50-52-91-54-56-93-58-57-92-55-53-90-51-49-88-47-45-86-43-41-84-39-37-82-35-16-22-64(78)31-32-71(72(80)95-74(2,3)4)77-73(81)94-59-70-68-25-13-11-23-66(68)67-24-12-14-26-69(67)70;1-54-22-24-57(25-23-54)65(55-13-4-2-5-14-55,56-15-6-3-7-16-56)67-27-12-17-58(68)26-29-70-31-33-72-35-37-74-39-41-76-43-45-78-47-49-80-51-52-81-50-48-79-46-44-77-42-40-75-38-36-73-34-32-71-30-28-66-64(69)82-53-63-61-20-10-8-18-59(61)60-19-9-11-21-62(60)63;51-12-1-3-43(60)11-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-34-76-36-35-75-33-31-73-29-27-71-25-23-69-21-19-67-17-15-65-13-2-4-42(59)9-10-44(49(63)64)56-47(61)39-5-7-40(8-6-39)53-37-41-38-54-46-45(55-41)48(62)58-50(52)57-46;1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-18-12-14-21(15-13-18)22(24-17-16-23,19-8-4-2-5-9-19)20-10-6-3-7-11-20;19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2;2-1-3/h5-10,13-16,19-26,55,66,81H,11-12,17-18,27-54,56H2,1-4H3,(H,83,89)(H3,79,80,84,85,90);5-14,17-20,23-30,70-71,76H,15-16,21-22,31-59H2,1-4H3,(H,77,81);2-11,13-16,18-25,63,67H,12,17,26-53H2,1H3,(H,66,69);5-8,38,44,53H,1-4,9-37,51H2,(H,56,61)(H,63,64)(H3,52,54,57,58,62);4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27);2-15,24H,16-17,23H2,1H3;1-8,15H,9-10H2,(H,18,21)(H,19,20);1-2H3;/t66-;71-;;44-;20-;;;;/m00.00..../s1
InChIKeyIPKUAJLTTATQJS-VDICXBPPSA-N
XLogP39.15
TPSA1300.29 Ų
H-Bond Donors20
H-Bond Acceptors92
Rotatable Bonds229
Heavy Atoms438
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006099.30
LogP ≤ 539.15
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1092

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
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
(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
(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
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
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-5-oxopentanoic acid
CID 164577532
(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
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxohexanoic acid
CID 167283687
2-[4-[2-[2-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]ethylamino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 159569925

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC(C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c2ccc(N(Cc3cnc4nc(N)[nH]c(=O)c4n3)C(=O)C(F)(F)F)cc2)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(NCCN)(c2ccccc2)c2ccccc2)cc1.NCCCC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O.O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21.O=C=O.
What is the InChIKey of (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?
The InChIKey is IPKUAJLTTATQJS-VDICXBPPSA-N. The full InChI is InChI=1S/C75H103F3N8O17.C75H104N2O18.C65H88N2O15.C50H80N8O18.C24H27NO6.C22H24N2.C17H15NO4.C2H6.CO2/c1-57-19-23-61(24-20-57)74(59-13-7-5-8-14-59,60-15-9-6-10-16-60)81-30-11-17-65(88)29-32-93-34-36-95-38-40-97-42-44-99-46-48-101-50-52-103-54-53-102-51-49-100-47-45-98-43-41-96-39-37-94-35-33-92-31-12-18-64(87)27-28-66(73(2,3)4)83-69(89)58-21-25-63(26-22-58)86(71(91)75(76,77)78)56-62-55-80-68-67(82-62)70(90)85-72(79)84-68;1-60-27-29-63(30-28-60)75(61-17-7-5-8-18-61,62-19-9-6-10-20-62)76-34-15-21-65(79)33-36-83-38-40-85-42-44-87-46-48-89-50-52-91-54-56-93-58-57-92-55-53-90-51-49-88-47-45-86-43-41-84-39-37-82-35-16-22-64(78)31-32-71(72(80)95-74(2,3)4)77-73(81)94-59-70-68-25-13-11-23-66(68)67-24-12-14-26-69(67)70;1-54-22-24-57(25-23-54)65(55-13-4-2-5-14-55,56-15-6-3-7-16-56)67-27-12-17-58(68)26-29-70-31-33-72-35-37-74-39-41-76-43-45-78-47-49-80-51-52-81-50-48-79-46-44-77-42-40-75-38-36-73-34-32-71-30-28-66-64(69)82-53-63-61-20-10-8-18-59(61)60-19-9-11-21-62(60)63;51-12-1-3-43(60)11-14-66-16-18-68-20-22-70-24-26-72-28-30-74-32-34-76-36-35-75-33-31-73-29-27-71-25-23-69-21-19-67-17-15-65-13-2-4-42(59)9-10-44(49(63)64)56-47(61)39-5-7-40(8-6-39)53-37-41-38-54-46-45(55-41)48(62)58-50(52)57-46;1-24(2,3)31-22(28)20(12-13-21(26)27)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-18-12-14-21(15-13-18)22(24-17-16-23,19-8-4-2-5-9-19)20-10-6-3-7-11-20;19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2;2-1-3/h5-10,13-16,19-26,55,66,81H,11-12,17-18,27-54,56H2,1-4H3,(H,83,89)(H3,79,80,84,85,90);5-14,17-20,23-30,70-71,76H,15-16,21-22,31-59H2,1-4H3,(H,77,81);2-11,13-16,18-25,63,67H,12,17,26-53H2,1H3,(H,66,69);5-8,38,44,53H,1-4,9-37,51H2,(H,56,61)(H,63,64)(H3,52,54,57,58,62);4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,27);2-15,24H,16-17,23H2,1H3;1-8,15H,9-10H2,(H,18,21)(H,19,20);1-2H3;/t66-;71-;;44-;20-;;;;/m00.00..../s1.
What are the key properties of (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?
(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 has a molecular weight of 6099.30 g/mol, XLogP of 39.15, 229 rotatable bonds, 20 hydrogen bond donors, and 92 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 165003465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).