N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine

C265H328N60O39 — CID 157498075

IUPACN-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine
SMILESCC1CCC2CCC3CCCCCCCCCNC(=O)CN(C(=O)Cn4cnc5c(=O)[nH]c(NC(=O)OCc6ccccc6)nc54)CCN(Cc4ccc(cc4)C3)C(=O)CN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CCN(Cc3ccc(cc3)C2)C(=O)CN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CCNCc2ccc(cc2)C1.CCC(CCC(CCC(C)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1.CCCCCCCCN.Cc1ccc(C(C)CCC(CCC(CCCCCCCCCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C97H112N20O14.C90H103N19O17.C70H94N20O8.C8H19N/c1-68-25-26-71-28-27-69-18-10-5-3-2-4-6-17-42-99-81(118)56-113(86(123)61-117-67-103-88-91(117)107-93(108-92(88)124)109-97(128)131-64-79-23-15-9-16-24-79)48-46-111(54-75-37-31-72(51-69)32-38-75)83(120)58-114(84(121)59-115-44-41-80(104-94(115)125)105-95(126)129-62-77-19-11-7-12-20-77)49-47-112(55-76-39-33-73(52-71)34-40-76)82(119)57-110(45-43-98-53-74-35-29-70(50-68)30-36-74)85(122)60-116-66-102-87-89(100-65-101-90(87)116)106-96(127)130-63-78-21-13-8-14-22-78;1-3-62(44-65-25-31-68(32-26-65)47-93-38-42-106(54-79(117)118)76(112)51-109-60-97-81-84(109)101-86(102-85(81)119)103-90(123)126-57-72-17-11-6-12-18-72)21-22-64(45-66-27-33-69(34-28-66)48-91-36-40-104(52-77(113)114)74(110)49-107-39-35-73(98-87(107)120)99-88(121)124-55-70-13-7-4-8-14-70)20-19-61(2)43-63-23-29-67(30-24-63)46-92-37-41-105(53-78(115)116)75(111)50-108-59-96-80-82(94-58-95-83(80)108)100-89(122)125-56-71-15-9-5-10-16-71;1-47-13-20-51(21-14-47)50(4)19-26-55(54-24-17-49(3)18-25-54)28-27-52(53-22-15-48(2)16-23-53)12-10-8-6-5-7-9-11-31-75-57(91)39-87(62(96)43-90-46-81-64-67(90)83-69(74)84-68(64)97)37-33-77-59(93)40-86(60(94)41-88-34-29-56(72)82-70(88)98)36-32-76-58(92)38-85(35-30-71)61(95)42-89-45-80-63-65(73)78-44-79-66(63)89;1-2-3-4-5-6-7-8-9/h7-9,11-16,19-24,29-41,44,65-69,71,98H,2-6,10,17-18,25-28,42-43,45-64H2,1H3,(H,99,118)(H,100,101,106,127)(H,104,105,125,126)(H2,107,108,109,124,128);4-18,23-35,39,58-62,64,91-93H,3,19-22,36-38,40-57H2,1-2H3,(H,113,114)(H,115,116)(H,117,118)(H,94,95,100,122)(H,98,99,120,121)(H2,101,102,103,119,123);13-18,20-25,29,34,44-46,50,52,55H,5-12,19,26-28,30-33,35-43,71H2,1-4H3,(H,75,91)(H,76,92)(H,77,93)(H2,72,82,98)(H2,73,78,79)(H3,74,83,84,97);2-9H2,1H3
InChIKeyBYBMDCXUCIEGRB-UHFFFAOYSA-N
MW4977.92 g/mol
LogP27.21
Rot. Bonds109

About N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine

N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine (PubChem CID 157498075) has the molecular formula C265H328N60O39 and a molecular weight of 4977.92 g/mol. Its IUPAC name is N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine.

Molecular Properties

Compound NameN-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine
PubChem CID157498075
Molecular FormulaC265H328N60O39
Molecular Weight4977.92 g/mol
Exact Mass4974.55
IUPAC NameN-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine
SMILESCC1CCC2CCC3CCCCCCCCCNC(=O)CN(C(=O)Cn4cnc5c(=O)[nH]c(NC(=O)OCc6ccccc6)nc54)CCN(Cc4ccc(cc4)C3)C(=O)CN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CCN(Cc3ccc(cc3)C2)C(=O)CN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CCNCc2ccc(cc2)C1.CCC(CCC(CCC(C)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1.CCCCCCCCN.Cc1ccc(C(C)CCC(CCC(CCCCCCCCCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C97H112N20O14.C90H103N19O17.C70H94N20O8.C8H19N/c1-68-25-26-71-28-27-69-18-10-5-3-2-4-6-17-42-99-81(118)56-113(86(123)61-117-67-103-88-91(117)107-93(108-92(88)124)109-97(128)131-64-79-23-15-9-16-24-79)48-46-111(54-75-37-31-72(51-69)32-38-75)83(120)58-114(84(121)59-115-44-41-80(104-94(115)125)105-95(126)129-62-77-19-11-7-12-20-77)49-47-112(55-76-39-33-73(52-71)34-40-76)82(119)57-110(45-43-98-53-74-35-29-70(50-68)30-36-74)85(122)60-116-66-102-87-89(100-65-101-90(87)116)106-96(127)130-63-78-21-13-8-14-22-78;1-3-62(44-65-25-31-68(32-26-65)47-93-38-42-106(54-79(117)118)76(112)51-109-60-97-81-84(109)101-86(102-85(81)119)103-90(123)126-57-72-17-11-6-12-18-72)21-22-64(45-66-27-33-69(34-28-66)48-91-36-40-104(52-77(113)114)74(110)49-107-39-35-73(98-87(107)120)99-88(121)124-55-70-13-7-4-8-14-70)20-19-61(2)43-63-23-29-67(30-24-63)46-92-37-41-105(53-78(115)116)75(111)50-108-59-96-80-82(94-58-95-83(80)108)100-89(122)125-56-71-15-9-5-10-16-71;1-47-13-20-51(21-14-47)50(4)19-26-55(54-24-17-49(3)18-25-54)28-27-52(53-22-15-48(2)16-23-53)12-10-8-6-5-7-9-11-31-75-57(91)39-87(62(96)43-90-46-81-64-67(90)83-69(74)84-68(64)97)37-33-77-59(93)40-86(60(94)41-88-34-29-56(72)82-70(88)98)36-32-76-58(92)38-85(35-30-71)61(95)42-89-45-80-63-65(73)78-44-79-66(63)89;1-2-3-4-5-6-7-8-9/h7-9,11-16,19-24,29-41,44,65-69,71,98H,2-6,10,17-18,25-28,42-43,45-64H2,1H3,(H,99,118)(H,100,101,106,127)(H,104,105,125,126)(H2,107,108,109,124,128);4-18,23-35,39,58-62,64,91-93H,3,19-22,36-38,40-57H2,1-2H3,(H,113,114)(H,115,116)(H,117,118)(H,94,95,100,122)(H,98,99,120,121)(H2,101,102,103,119,123);13-18,20-25,29,34,44-46,50,52,55H,5-12,19,26-28,30-33,35-43,71H2,1-4H3,(H,75,91)(H,76,92)(H,77,93)(H2,72,82,98)(H2,73,78,79)(H3,74,83,84,97);2-9H2,1H3
InChIKeyBYBMDCXUCIEGRB-UHFFFAOYSA-N
XLogP27.21
TPSA1286.09 Ų
H-Bond Donors25
H-Bond Acceptors72
Rotatable Bonds109
Heavy Atoms364
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004977.92
LogP ≤ 527.21
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1072

Analyze N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine?
The IUPAC name of N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine (CID 157498075) is N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine.
What is the SMILES notation for N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine?
The canonical SMILES for N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine is CC1CCC2CCC3CCCCCCCCCNC(=O)CN(C(=O)Cn4cnc5c(=O)[nH]c(NC(=O)OCc6ccccc6)nc54)CCN(Cc4ccc(cc4)C3)C(=O)CN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CCN(Cc3ccc(cc3)C2)C(=O)CN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CCNCc2ccc(cc2)C1.CCC(CCC(CCC(C)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1.CCCCCCCCN.Cc1ccc(C(C)CCC(CCC(CCCCCCCCCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCN)C(=O)Cn2cnc3c(N)ncnc32)C(=O)Cn2ccc(N)nc2=O)C(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine?
The InChIKey is BYBMDCXUCIEGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H112N20O14.C90H103N19O17.C70H94N20O8.C8H19N/c1-68-25-26-71-28-27-69-18-10-5-3-2-4-6-17-42-99-81(118)56-113(86(123)61-117-67-103-88-91(117)107-93(108-92(88)124)109-97(128)131-64-79-23-15-9-16-24-79)48-46-111(54-75-37-31-72(51-69)32-38-75)83(120)58-114(84(121)59-115-44-41-80(104-94(115)125)105-95(126)129-62-77-19-11-7-12-20-77)49-47-112(55-76-39-33-73(52-71)34-40-76)82(119)57-110(45-43-98-53-74-35-29-70(50-68)30-36-74)85(122)60-116-66-102-87-89(100-65-101-90(87)116)106-96(127)130-63-78-21-13-8-14-22-78;1-3-62(44-65-25-31-68(32-26-65)47-93-38-42-106(54-79(117)118)76(112)51-109-60-97-81-84(109)101-86(102-85(81)119)103-90(123)126-57-72-17-11-6-12-18-72)21-22-64(45-66-27-33-69(34-28-66)48-91-36-40-104(52-77(113)114)74(110)49-107-39-35-73(98-87(107)120)99-88(121)124-55-70-13-7-4-8-14-70)20-19-61(2)43-63-23-29-67(30-24-63)46-92-37-41-105(53-78(115)116)75(111)50-108-59-96-80-82(94-58-95-83(80)108)100-89(122)125-56-71-15-9-5-10-16-71;1-47-13-20-51(21-14-47)50(4)19-26-55(54-24-17-49(3)18-25-54)28-27-52(53-22-15-48(2)16-23-53)12-10-8-6-5-7-9-11-31-75-57(91)39-87(62(96)43-90-46-81-64-67(90)83-69(74)84-68(64)97)37-33-77-59(93)40-86(60(94)41-88-34-29-56(72)82-70(88)98)36-32-76-58(92)38-85(35-30-71)61(95)42-89-45-80-63-65(73)78-44-79-66(63)89;1-2-3-4-5-6-7-8-9/h7-9,11-16,19-24,29-41,44,65-69,71,98H,2-6,10,17-18,25-28,42-43,45-64H2,1H3,(H,99,118)(H,100,101,106,127)(H,104,105,125,126)(H2,107,108,109,124,128);4-18,23-35,39,58-62,64,91-93H,3,19-22,36-38,40-57H2,1-2H3,(H,113,114)(H,115,116)(H,117,118)(H,94,95,100,122)(H,98,99,120,121)(H2,101,102,103,119,123);13-18,20-25,29,34,44-46,50,52,55H,5-12,19,26-28,30-33,35-43,71H2,1-4H3,(H,75,91)(H,76,92)(H,77,93)(H2,72,82,98)(H2,73,78,79)(H3,74,83,84,97);2-9H2,1H3.
What are the key properties of N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine?
N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine has a molecular weight of 4977.92 g/mol, XLogP of 27.21, 109 rotatable bonds, 25 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-aminoethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]ethyl]-N-[2-[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-oxo-2-[10,13,16-tris(4-methylphenyl)heptadecylamino]ethyl]amino]ethylamino]-2-oxoethyl]-2-(4-amino-2-oxopyrimidin-1-yl)acetamide;benzyl N-[9-[2-[7-methyl-19,25,31-trioxo-29-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-23-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-14,17,20,23,26,29,32-heptazahexacyclo[24.15.6.64,20.29,12.243,46.251,54]nonapentaconta-9,11,43,45,48,51(59),52,54(58),56-nonaen-17-yl]-2-oxoethyl]purin-6-yl]carbamate;2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;octan-1-amine is sourced from PubChem (CID 157498075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).