tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate

C101H125Cl4F2N15O15 — CID 146596651

IUPACtert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate
SMILESC[C@H](NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C[C@H](CC(=O)OC(C)(C)C)C(=O)N3CCC[C@](Cc4ccc(Cl)cc4)(N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NCc4c(F)cc(Cl)cc4Oc4ccc(-c5cnc(CN(C)C)n5C)cc4)C3)[n+]2[O-])C1
InChIInChI=1S/C101H125Cl4F2N15O15/c1-62(108-52-78-80(106)46-72(104)48-86(78)134-76-34-26-66(27-35-76)84-54-110-88(116(84)13)56-114(9)10)92(127)112-82(58-123)96(131)118(15)100(50-64-22-30-70(102)31-23-64)38-18-40-120(60-100)94(129)68(44-90(125)136-98(3,4)5)42-74-20-17-21-75(122(74)133)43-69(45-91(126)137-99(6,7)8)95(130)121-41-19-39-101(61-121,51-65-24-32-71(103)33-25-65)119(16)97(132)83(59-124)113-93(128)63(2)109-53-79-81(107)47-73(105)49-87(79)135-77-36-28-67(29-37-77)85-55-111-89(117(85)14)57-115(11)12/h17,20-37,46-49,54-55,62-63,68-69,82-83,108-109,123-124H,18-19,38-45,50-53,56-61H2,1-16H3,(H,112,127)(H,113,128)/t62-,63-,68+,69+,82-,83-,100+,101+/m0/s1
InChIKeyRKXSTLYBEVTUJC-UAOSYKMLSA-N
MW1969.01 g/mol
LogP12.94
Rot. Bonds40

About tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate

tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 146596651) has the molecular formula C101H125Cl4F2N15O15 and a molecular weight of 1969.01 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID146596651
Molecular FormulaC101H125Cl4F2N15O15
Molecular Weight1969.01 g/mol
Exact Mass1965.82
IUPAC Nametert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate
SMILESC[C@H](NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C[C@H](CC(=O)OC(C)(C)C)C(=O)N3CCC[C@](Cc4ccc(Cl)cc4)(N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NCc4c(F)cc(Cl)cc4Oc4ccc(-c5cnc(CN(C)C)n5C)cc4)C3)[n+]2[O-])C1
InChIInChI=1S/C101H125Cl4F2N15O15/c1-62(108-52-78-80(106)46-72(104)48-86(78)134-76-34-26-66(27-35-76)84-54-110-88(116(84)13)56-114(9)10)92(127)112-82(58-123)96(131)118(15)100(50-64-22-30-70(102)31-23-64)38-18-40-120(60-100)94(129)68(44-90(125)136-98(3,4)5)42-74-20-17-21-75(122(74)133)43-69(45-91(126)137-99(6,7)8)95(130)121-41-19-39-101(61-121,51-65-24-32-71(103)33-25-65)119(16)97(132)83(59-124)113-93(128)63(2)109-53-79-81(107)47-73(105)49-87(79)135-77-36-28-67(29-37-77)85-55-111-89(117(85)14)57-115(11)12/h17,20-37,46-49,54-55,62-63,68-69,82-83,108-109,123-124H,18-19,38-45,50-53,56-61H2,1-16H3,(H,112,127)(H,113,128)/t62-,63-,68+,69+,82-,83-,100+,101+/m0/s1
InChIKeyRKXSTLYBEVTUJC-UAOSYKMLSA-N
XLogP12.94
TPSA344.08 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001969.01
LogP ≤ 512.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

CID 146583831
CID 146583831
(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(cyclobutylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583919
(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[3-methyl-2-(methylaminomethyl)imidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584066
(3R,7S,10S,13R)-3-benzyl-6-[[5-chloro-3-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-2-pyridinyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584244
(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-3-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584367
(3S,7S,10S,13R)-6-[[4-chloro-2-[[6-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]-3-pyridinyl]oxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7,12-dimethyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146584677
(3R,7S,10S,13R)-3-benzyl-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583808
(3R,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-3-[(2,3,4-trifluorophenyl)methyl]-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583809
(3R,7S,10S,13R)-6-[[2-[4-[2-[(tert-butylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(cyclopropylmethyl)-10-(methoxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583811
(3S,7S,10S,13R)-6-[[2-[4-[2-[[tert-butyl(methyl)amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(methoxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583818
(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-(hydroxymethyl)-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583819
(3S,7S,10S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methyl]-13-[(4-chlorophenyl)methyl]-3-(3,3-difluorocyclobutyl)-10-(hydroxymethyl)-7-methyl-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 146583824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate (CID 146596651) is tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate is C[C@H](NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC(C)(C)C)Cc2cccc(C[C@H](CC(=O)OC(C)(C)C)C(=O)N3CCC[C@](Cc4ccc(Cl)cc4)(N(C)C(=O)[C@H](CO)NC(=O)[C@H](C)NCc4c(F)cc(Cl)cc4Oc4ccc(-c5cnc(CN(C)C)n5C)cc4)C3)[n+]2[O-])C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is RKXSTLYBEVTUJC-UAOSYKMLSA-N. The full InChI is InChI=1S/C101H125Cl4F2N15O15/c1-62(108-52-78-80(106)46-72(104)48-86(78)134-76-34-26-66(27-35-76)84-54-110-88(116(84)13)56-114(9)10)92(127)112-82(58-123)96(131)118(15)100(50-64-22-30-70(102)31-23-64)38-18-40-120(60-100)94(129)68(44-90(125)136-98(3,4)5)42-74-20-17-21-75(122(74)133)43-69(45-91(126)137-99(6,7)8)95(130)121-41-19-39-101(61-121,51-65-24-32-71(103)33-25-65)119(16)97(132)83(59-124)113-93(128)63(2)109-53-79-81(107)47-73(105)49-87(79)135-77-36-28-67(29-37-77)85-55-111-89(117(85)14)57-115(11)12/h17,20-37,46-49,54-55,62-63,68-69,82-83,108-109,123-124H,18-19,38-45,50-53,56-61H2,1-16H3,(H,112,127)(H,113,128)/t62-,63-,68+,69+,82-,83-,100+,101+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate?
tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 1969.01 g/mol, XLogP of 12.94, 40 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-[(2R)-2-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1-oxidopyridin-1-ium-2-yl]methyl]-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 146596651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).