11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine

C239H298N14O35 — CID 161208923

IUPAC11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine
SMILESCC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCNCC1.CCOC(=O)c1c(C)cc(N)cc1C.CCOC(=O)c1c(C)cc(NCCCC(=O)CCCCCCC(=O)N2C[C@H](OC)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1C.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCC(=O)Nc2cc(C)c(C(=O)N3CCC(C)(N4CCC(N(c5ccccc5)c5ccccc5)CC4)CC3)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCC(=O)Nc2cc(C)c(C(=O)O)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C70H85N5O8.C49H62N2O8.C47H56N2O9.C39H49NO8.C23H31N3.C11H15NO2/c1-51-46-56(47-52(2)67(51)68(79)72-44-40-69(3,41-45-72)73-42-38-59(39-43-73)75(57-22-14-10-15-23-57)58-24-16-11-17-25-58)71-65(77)37-32-61(76)26-18-7-8-19-27-66(78)74-49-64(82-6)48-60(74)50-83-70(53-20-12-9-13-21-53,54-28-33-62(80-4)34-29-54)55-30-35-63(81-5)36-31-55;1-7-58-48(54)47-35(2)30-40(31-36(47)3)50-29-15-19-42(52)18-13-8-9-14-20-46(53)51-33-45(57-6)32-41(51)34-59-49(37-16-11-10-12-17-37,38-21-25-43(55-4)26-22-38)39-23-27-44(56-5)28-24-39;1-32-27-37(28-33(2)45(32)46(53)54)48-43(51)26-21-39(50)15-11-6-7-12-16-44(52)49-30-42(57-5)29-38(49)31-58-47(34-13-9-8-10-14-34,35-17-22-40(55-3)23-18-35)36-19-24-41(56-4)25-20-36;1-45-34-22-18-30(19-23-34)39(29-12-7-6-8-13-29,31-20-24-35(46-2)25-21-31)48-28-32-26-36(47-3)27-40(32)37(42)16-10-5-4-9-14-33(41)15-11-17-38(43)44;1-23(14-16-24-17-15-23)25-18-12-22(13-19-25)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h9-17,20-25,28-31,33-36,46-47,59-60,64H,7-8,18-19,26-27,32,37-45,48-50H2,1-6H3,(H,71,77);10-12,16-17,21-28,30-31,41,45,50H,7-9,13-15,18-20,29,32-34H2,1-6H3;8-10,13-14,17-20,22-25,27-28,38,42H,6-7,11-12,15-16,21,26,29-31H2,1-5H3,(H,48,51)(H,53,54);6-8,12-13,18-25,32,36H,4-5,9-11,14-17,26-28H2,1-3H3,(H,43,44);2-11,22,24H,12-19H2,1H3;5-6H,4,12H2,1-3H3/t60-,64+;41-,45+;38-,42+;32-,36+;;/m0000../s1
InChIKeyUVYZZHHFASQVIH-ONFOATEVSA-N
MW3927.08 g/mol
LogP43.65
Rot. Bonds95

About 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine

11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine (PubChem CID 161208923) has the molecular formula C239H298N14O35 and a molecular weight of 3927.08 g/mol. Its IUPAC name is 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine.

Molecular Properties

Compound Name11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine
PubChem CID161208923
Molecular FormulaC239H298N14O35
Molecular Weight3927.08 g/mol
Exact Mass3924.20
IUPAC Name11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine
SMILESCC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCNCC1.CCOC(=O)c1c(C)cc(N)cc1C.CCOC(=O)c1c(C)cc(NCCCC(=O)CCCCCCC(=O)N2C[C@H](OC)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1C.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCC(=O)Nc2cc(C)c(C(=O)N3CCC(C)(N4CCC(N(c5ccccc5)c5ccccc5)CC4)CC3)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCC(=O)Nc2cc(C)c(C(=O)O)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C70H85N5O8.C49H62N2O8.C47H56N2O9.C39H49NO8.C23H31N3.C11H15NO2/c1-51-46-56(47-52(2)67(51)68(79)72-44-40-69(3,41-45-72)73-42-38-59(39-43-73)75(57-22-14-10-15-23-57)58-24-16-11-17-25-58)71-65(77)37-32-61(76)26-18-7-8-19-27-66(78)74-49-64(82-6)48-60(74)50-83-70(53-20-12-9-13-21-53,54-28-33-62(80-4)34-29-54)55-30-35-63(81-5)36-31-55;1-7-58-48(54)47-35(2)30-40(31-36(47)3)50-29-15-19-42(52)18-13-8-9-14-20-46(53)51-33-45(57-6)32-41(51)34-59-49(37-16-11-10-12-17-37,38-21-25-43(55-4)26-22-38)39-23-27-44(56-5)28-24-39;1-32-27-37(28-33(2)45(32)46(53)54)48-43(51)26-21-39(50)15-11-6-7-12-16-44(52)49-30-42(57-5)29-38(49)31-58-47(34-13-9-8-10-14-34,35-17-22-40(55-3)23-18-35)36-19-24-41(56-4)25-20-36;1-45-34-22-18-30(19-23-34)39(29-12-7-6-8-13-29,31-20-24-35(46-2)25-21-31)48-28-32-26-36(47-3)27-40(32)37(42)16-10-5-4-9-14-33(41)15-11-17-38(43)44;1-23(14-16-24-17-15-23)25-18-12-22(13-19-25)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h9-17,20-25,28-31,33-36,46-47,59-60,64H,7-8,18-19,26-27,32,37-45,48-50H2,1-6H3,(H,71,77);10-12,16-17,21-28,30-31,41,45,50H,7-9,13-15,18-20,29,32-34H2,1-6H3;8-10,13-14,17-20,22-25,27-28,38,42H,6-7,11-12,15-16,21,26,29-31H2,1-5H3,(H,48,51)(H,53,54);6-8,12-13,18-25,32,36H,4-5,9-11,14-17,26-28H2,1-3H3,(H,43,44);2-11,22,24H,12-19H2,1H3;5-6H,4,12H2,1-3H3/t60-,64+;41-,45+;38-,42+;32-,36+;;/m0000../s1
InChIKeyUVYZZHHFASQVIH-ONFOATEVSA-N
XLogP43.65
TPSA565.95 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds95
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003927.08
LogP ≤ 543.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

Analyze 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine with MolForge

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Related Compounds

N-[6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-6-oxohexyl]-N'-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]butanediamide
CID 59824013
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
10-[(2S,6S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)morpholin-4-yl]-10-oxodecanoic acid
CID 176754703
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[(Z)-octadec-9-enoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069376
6-amino-1-[(2S,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 118963310
6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 67961688
1-[(2R,4S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 159837849
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]nonane-1,8-dione
CID 157098843
6-amino-1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;ethane
CID 91121752
[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;4-[(3R)-1-(6-acetamidohexanoyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid;6-amino-1-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]hexan-1-one;N-[6-[(4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]acetamide;methanamine;triethylazanium
CID 159197270
10-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-10-oxodecanal
CID 176754653
3-[[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[6-(2,4-dinitroanilino)hexanoyl]pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 176832237

Frequently Asked Questions

What is the IUPAC name of 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine?
The IUPAC name of 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine (CID 161208923) is 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine.
What is the SMILES notation for 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine?
The canonical SMILES for 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine is CC1(N2CCC(N(c3ccccc3)c3ccccc3)CC2)CCNCC1.CCOC(=O)c1c(C)cc(N)cc1C.CCOC(=O)c1c(C)cc(NCCCC(=O)CCCCCCC(=O)N2C[C@H](OC)C[C@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1C.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCC(=O)Nc2cc(C)c(C(=O)N3CCC(C)(N4CCC(N(c5ccccc5)c5ccccc5)CC4)CC3)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCC(=O)Nc2cc(C)c(C(=O)O)c(C)c2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC)CN2C(=O)CCCCCCC(=O)CCCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine?
The InChIKey is UVYZZHHFASQVIH-ONFOATEVSA-N. The full InChI is InChI=1S/C70H85N5O8.C49H62N2O8.C47H56N2O9.C39H49NO8.C23H31N3.C11H15NO2/c1-51-46-56(47-52(2)67(51)68(79)72-44-40-69(3,41-45-72)73-42-38-59(39-43-73)75(57-22-14-10-15-23-57)58-24-16-11-17-25-58)71-65(77)37-32-61(76)26-18-7-8-19-27-66(78)74-49-64(82-6)48-60(74)50-83-70(53-20-12-9-13-21-53,54-28-33-62(80-4)34-29-54)55-30-35-63(81-5)36-31-55;1-7-58-48(54)47-35(2)30-40(31-36(47)3)50-29-15-19-42(52)18-13-8-9-14-20-46(53)51-33-45(57-6)32-41(51)34-59-49(37-16-11-10-12-17-37,38-21-25-43(55-4)26-22-38)39-23-27-44(56-5)28-24-39;1-32-27-37(28-33(2)45(32)46(53)54)48-43(51)26-21-39(50)15-11-6-7-12-16-44(52)49-30-42(57-5)29-38(49)31-58-47(34-13-9-8-10-14-34,35-17-22-40(55-3)23-18-35)36-19-24-41(56-4)25-20-36;1-45-34-22-18-30(19-23-34)39(29-12-7-6-8-13-29,31-20-24-35(46-2)25-21-31)48-28-32-26-36(47-3)27-40(32)37(42)16-10-5-4-9-14-33(41)15-11-17-38(43)44;1-23(14-16-24-17-15-23)25-18-12-22(13-19-25)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-4-14-11(13)10-7(2)5-9(12)6-8(10)3/h9-17,20-25,28-31,33-36,46-47,59-60,64H,7-8,18-19,26-27,32,37-45,48-50H2,1-6H3,(H,71,77);10-12,16-17,21-28,30-31,41,45,50H,7-9,13-15,18-20,29,32-34H2,1-6H3;8-10,13-14,17-20,22-25,27-28,38,42H,6-7,11-12,15-16,21,26,29-31H2,1-5H3,(H,48,51)(H,53,54);6-8,12-13,18-25,32,36H,4-5,9-11,14-17,26-28H2,1-3H3,(H,43,44);2-11,22,24H,12-19H2,1H3;5-6H,4,12H2,1-3H3/t60-,64+;41-,45+;38-,42+;32-,36+;;/m0000../s1.
What are the key properties of 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine?
11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine has a molecular weight of 3927.08 g/mol, XLogP of 43.65, 95 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-N-[3,5-dimethyl-4-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4,11-dioxoundecanamide;12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-5,12-dioxododecanoic acid;4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecanoyl]amino]-2,6-dimethylbenzoic acid;ethyl 4-amino-2,6-dimethylbenzoate;ethyl 4-[[11-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxypyrrolidin-1-yl]-4,11-dioxoundecyl]amino]-2,6-dimethylbenzoate;1-(4-methylpiperidin-4-yl)-N,N-diphenylpiperidin-4-amine is sourced from PubChem (CID 161208923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).