acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane

C163H176BBrN8O19 — CID 159729653

IUPACacetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
SMILESC.CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4c(c3)C(CCCCCOc3ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc3)=CC4)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5c(c4)C(CCCCCOc4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)=CC5)ccc3C2=O)C(=O)N1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C53H56N2O6.C49H46N2O5.C35H34BrNO2.C23H33BN2O6.C2H3N.CH4/c1-53(2,3)61-49(57)28-27-48(51(54)58)55-33-41-30-38(19-25-46(41)52(55)59)39-16-15-36-14-13-35(47(36)32-39)12-8-5-9-29-60-43-22-17-37(18-23-43)50-44(34-10-6-4-7-11-34)24-20-40-31-42(56)21-26-45(40)50;52-39-18-23-42-37(28-39)17-21-41(31-7-3-1-4-8-31)47(42)34-14-19-40(20-15-34)56-26-6-2-5-9-32-10-11-33-12-13-36(29-44(32)33)35-16-22-43-38(27-35)30-51(49(43)55)45-24-25-46(53)50-48(45)54;36-28-13-19-34-33(22-28)27(23-37-34)9-5-2-6-20-39-30-15-10-25(11-16-30)35-31(24-7-3-1-4-8-24)17-12-26-21-29(38)14-18-32(26)35;1-21(2,3)30-18(27)11-10-17(19(25)28)26-13-14-12-15(8-9-16(14)20(26)29)24-31-22(4,5)23(6,7)32-24;1-2-3;/h4,6-7,10-11,13,15-19,21-23,25-26,30-32,44,48,50,56H,5,8-9,12,14,20,24,27-29,33H2,1-3H3,(H2,54,58);1,3-4,7-8,10,12-16,18-20,22-23,27-29,41,45,47,52H,2,5-6,9,11,17,21,24-26,30H2,(H,50,53,54);1,3-4,7-8,10-11,13-16,18-19,21-23,31,35,37-38H,2,5-6,9,12,17,20H2;8-9,12,17H,10-11,13H2,1-7H3,(H2,25,28);1H3;1H4/t44-,48+,50+;41-,45+,47+;31-,35+;17-;;/m1110../s1
InChIKeyNBBREJOXWKIQND-QVPBVKGWSA-N
MW2641.95 g/mol
LogP32.07
Rot. Bonds41

About acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane

acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane (PubChem CID 159729653) has the molecular formula C163H176BBrN8O19 and a molecular weight of 2641.95 g/mol. Its IUPAC name is acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane.

Molecular Properties

Compound Nameacetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
PubChem CID159729653
Molecular FormulaC163H176BBrN8O19
Molecular Weight2641.95 g/mol
Exact Mass2639.23
IUPAC Nameacetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
SMILESC.CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4c(c3)C(CCCCCOc3ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc3)=CC4)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5c(c4)C(CCCCCOc4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)=CC5)ccc3C2=O)C(=O)N1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCCCc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C53H56N2O6.C49H46N2O5.C35H34BrNO2.C23H33BN2O6.C2H3N.CH4/c1-53(2,3)61-49(57)28-27-48(51(54)58)55-33-41-30-38(19-25-46(41)52(55)59)39-16-15-36-14-13-35(47(36)32-39)12-8-5-9-29-60-43-22-17-37(18-23-43)50-44(34-10-6-4-7-11-34)24-20-40-31-42(56)21-26-45(40)50;52-39-18-23-42-37(28-39)17-21-41(31-7-3-1-4-8-31)47(42)34-14-19-40(20-15-34)56-26-6-2-5-9-32-10-11-33-12-13-36(29-44(32)33)35-16-22-43-38(27-35)30-51(49(43)55)45-24-25-46(53)50-48(45)54;36-28-13-19-34-33(22-28)27(23-37-34)9-5-2-6-20-39-30-15-10-25(11-16-30)35-31(24-7-3-1-4-8-24)17-12-26-21-29(38)14-18-32(26)35;1-21(2,3)30-18(27)11-10-17(19(25)28)26-13-14-12-15(8-9-16(14)20(26)29)24-31-22(4,5)23(6,7)32-24;1-2-3;/h4,6-7,10-11,13,15-19,21-23,25-26,30-32,44,48,50,56H,5,8-9,12,14,20,24,27-29,33H2,1-3H3,(H2,54,58);1,3-4,7-8,10,12-16,18-20,22-23,27-29,41,45,47,52H,2,5-6,9,11,17,21,24-26,30H2,(H,50,53,54);1,3-4,7-8,10-11,13-16,18-19,21-23,31,35,37-38H,2,5-6,9,12,17,20H2;8-9,12,17H,10-11,13H2,1-7H3,(H2,25,28);1H3;1H4/t44-,48+,50+;41-,45+,47+;31-,35+;17-;;/m1110../s1
InChIKeyNBBREJOXWKIQND-QVPBVKGWSA-N
XLogP32.07
TPSA392.30 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.95
LogP ≤ 532.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane with MolForge

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Related Compounds

3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579796
tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134582951
(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582952
(3S)-3-[6-[3-[5-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156356948
acetonitrile;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157358415
acetonitrile;(6S)-5-[4-[3-(5-bromo-1H-indol-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158128710
acetonitrile;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(4S)-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;methane
CID 159040294
acetonitrile;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160176070
acetonitrile;(6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(4S)-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-indol-5-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 168393819

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The IUPAC name of acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane (CID 159729653) is acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane.
What is the SMILES notation for acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The canonical SMILES for acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane is C.CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4c(c3)C(CCCCCOc3ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc3)=CC4)ccc2C1=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5c(c4)C(CCCCCOc4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)=CC5)ccc3C2=O)C(=O)N1.Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCCCc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The InChIKey is NBBREJOXWKIQND-QVPBVKGWSA-N. The full InChI is InChI=1S/C53H56N2O6.C49H46N2O5.C35H34BrNO2.C23H33BN2O6.C2H3N.CH4/c1-53(2,3)61-49(57)28-27-48(51(54)58)55-33-41-30-38(19-25-46(41)52(55)59)39-16-15-36-14-13-35(47(36)32-39)12-8-5-9-29-60-43-22-17-37(18-23-43)50-44(34-10-6-4-7-11-34)24-20-40-31-42(56)21-26-45(40)50;52-39-18-23-42-37(28-39)17-21-41(31-7-3-1-4-8-31)47(42)34-14-19-40(20-15-34)56-26-6-2-5-9-32-10-11-33-12-13-36(29-44(32)33)35-16-22-43-38(27-35)30-51(49(43)55)45-24-25-46(53)50-48(45)54;36-28-13-19-34-33(22-28)27(23-37-34)9-5-2-6-20-39-30-15-10-25(11-16-30)35-31(24-7-3-1-4-8-24)17-12-26-21-29(38)14-18-32(26)35;1-21(2,3)30-18(27)11-10-17(19(25)28)26-13-14-12-15(8-9-16(14)20(26)29)24-31-22(4,5)23(6,7)32-24;1-2-3;/h4,6-7,10-11,13,15-19,21-23,25-26,30-32,44,48,50,56H,5,8-9,12,14,20,24,27-29,33H2,1-3H3,(H2,54,58);1,3-4,7-8,10,12-16,18-20,22-23,27-29,41,45,47,52H,2,5-6,9,11,17,21,24-26,30H2,(H,50,53,54);1,3-4,7-8,10-11,13-16,18-19,21-23,31,35,37-38H,2,5-6,9,12,17,20H2;8-9,12,17H,10-11,13H2,1-7H3,(H2,25,28);1H3;1H4/t44-,48+,50+;41-,45+,47+;31-,35+;17-;;/m1110../s1.
What are the key properties of acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane has a molecular weight of 2641.95 g/mol, XLogP of 32.07, 41 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(5R,6S)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;tert-butyl (4S)-5-amino-4-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate;(3S)-3-[6-[3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-1H-inden-5-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane is sourced from PubChem (CID 159729653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).