tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane

C95H112N6O13 — CID 157496729

IUPACtert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
SMILESC.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCOC3CCCN(CCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(CCOC4CCCN(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C49H59N3O7.C45H49N3O6.CH4/c1-49(2,3)59-45(54)23-22-44(47(50)55)52-31-37-29-33(12-19-43(37)48(52)56)24-28-58-40-11-7-25-51(32-40)26-8-27-57-39-17-13-35(14-18-39)46-41(34-9-5-4-6-10-34)20-15-36-30-38(53)16-21-42(36)46;49-35-13-18-39-33(27-35)12-17-38(31-6-2-1-3-7-31)43(39)32-10-14-36(15-11-32)53-24-5-23-47-22-4-8-37(29-47)54-25-21-30-9-16-40-34(26-30)28-48(45(40)52)41-19-20-42(50)46-44(41)51;/h4-6,9-10,12-14,16-19,21,29-30,40-41,44,46,53H,7-8,11,15,20,22-28,31-32H2,1-3H3,(H2,50,55);1-3,6-7,9-11,13-16,18,26-27,37-38,41,43,49H,4-5,8,12,17,19-25,28-29H2,(H,46,50,51);1H4/t40?,41-,44+,46+;37?,38-,41+,43+;/m11./s1
InChIKeyBXXQDHHGTUQYOE-DXVYSVPJSA-N
MW1545.97 g/mol
LogP14.82
Rot. Bonds28

About tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane

tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane (PubChem CID 157496729) has the molecular formula C95H112N6O13 and a molecular weight of 1545.97 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
PubChem CID157496729
Molecular FormulaC95H112N6O13
Molecular Weight1545.97 g/mol
Exact Mass1544.83
IUPAC Nametert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
SMILESC.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCOC3CCCN(CCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(CCOC4CCCN(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C49H59N3O7.C45H49N3O6.CH4/c1-49(2,3)59-45(54)23-22-44(47(50)55)52-31-37-29-33(12-19-43(37)48(52)56)24-28-58-40-11-7-25-51(32-40)26-8-27-57-39-17-13-35(14-18-39)46-41(34-9-5-4-6-10-34)20-15-36-30-38(53)16-21-42(36)46;49-35-13-18-39-33(27-35)12-17-38(31-6-2-1-3-7-31)43(39)32-10-14-36(15-11-32)53-24-5-23-47-22-4-8-37(29-47)54-25-21-30-9-16-40-34(26-30)28-48(45(40)52)41-19-20-42(50)46-44(41)51;/h4-6,9-10,12-14,16-19,21,29-30,40-41,44,46,53H,7-8,11,15,20,22-28,31-32H2,1-3H3,(H2,50,55);1-3,6-7,9-11,13-16,18,26-27,37-38,41,43,49H,4-5,8,12,17,19-25,28-29H2,(H,46,50,51);1H4/t40?,41-,44+,46+;37?,38-,41+,43+;/m11./s1
InChIKeyBXXQDHHGTUQYOE-DXVYSVPJSA-N
XLogP14.82
TPSA240.04 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.97
LogP ≤ 514.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane (CID 157496729) is tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane is C.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(CCOC3CCCN(CCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(CCOC4CCCN(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
The InChIKey is BXXQDHHGTUQYOE-DXVYSVPJSA-N. The full InChI is InChI=1S/C49H59N3O7.C45H49N3O6.CH4/c1-49(2,3)59-45(54)23-22-44(47(50)55)52-31-37-29-33(12-19-43(37)48(52)56)24-28-58-40-11-7-25-51(32-40)26-8-27-57-39-17-13-35(14-18-39)46-41(34-9-5-4-6-10-34)20-15-36-30-38(53)16-21-42(36)46;49-35-13-18-39-33(27-35)12-17-38(31-6-2-1-3-7-31)43(39)32-10-14-36(15-11-32)53-24-5-23-47-22-4-8-37(29-47)54-25-21-30-9-16-40-34(26-30)28-48(45(40)52)41-19-20-42(50)46-44(41)51;/h4-6,9-10,12-14,16-19,21,29-30,40-41,44,46,53H,7-8,11,15,20,22-28,31-32H2,1-3H3,(H2,50,55);1-3,6-7,9-11,13-16,18,26-27,37-38,41,43,49H,4-5,8,12,17,19-25,28-29H2,(H,46,50,51);1H4/t40?,41-,44+,46+;37?,38-,41+,43+;/m11./s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane?
tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane has a molecular weight of 1545.97 g/mol, XLogP of 14.82, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate;(3S)-3-[6-[2-[1-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]piperidin-3-yl]oxyethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane is sourced from PubChem (CID 157496729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).