tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C52H60N2O8 — CID 134579902

IUPACtert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(OCCCOCCCOc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4C4C=CC=CC4)cc3)ccc2C1=O
InChIInChI=1S/C52H60N2O8/c1-52(2,3)62-48(55)27-26-47(50(53)56)54-34-40-33-42(22-25-46(40)51(54)57)60-31-11-29-58-28-10-30-59-41-19-16-38(17-20-41)49-44(37-14-8-5-9-15-37)23-18-39-32-43(21-24-45(39)49)61-35-36-12-6-4-7-13-36/h4-9,12-14,16-17,19-22,24-25,32-33,37,44,47,49H,10-11,15,18,23,26-31,34-35H2,1-3H3,(H2,53,56)/t37?,44-,47+,49+/m1/s1
InChIKeyUEIZHOQGAAJYQV-BUTPHDQASA-N
MW841.06 g/mol
LogP9.28
Rot. Bonds20

About tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 134579902) has the molecular formula C52H60N2O8 and a molecular weight of 841.06 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID134579902
Molecular FormulaC52H60N2O8
Molecular Weight841.06 g/mol
Exact Mass840.43
IUPAC Nametert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(OCCCOCCCOc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4C4C=CC=CC4)cc3)ccc2C1=O
InChIInChI=1S/C52H60N2O8/c1-52(2,3)62-48(55)27-26-47(50(53)56)54-34-40-33-42(22-25-46(40)51(54)57)60-31-11-29-58-28-10-30-59-41-19-16-38(17-20-41)49-44(37-14-8-5-9-15-37)23-18-39-32-43(21-24-45(39)49)61-35-36-12-6-4-7-13-36/h4-9,12-14,16-17,19-22,24-25,32-33,37,44,47,49H,10-11,15,18,23,26-31,34-35H2,1-3H3,(H2,53,56)/t37?,44-,47+,49+/m1/s1
InChIKeyUEIZHOQGAAJYQV-BUTPHDQASA-N
XLogP9.28
TPSA126.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.06
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl 4-[2-[4-[(1S,2R)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]butanoate
CID 160912532
bis(6-bromohexa-2,4-diyn-1-ol);(1R,2S)-1-[4-(6-bromohexa-2,4-diynoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene;tert-butyl (4S)-5-amino-4-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate;tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-[6-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexa-2,4-diynoxy]-1H-isoindol-2-yl]pentanoate;dichloromethane;(3S)-3-[6-[6-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexa-2,4-diynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;6-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]hexa-2,4-diyn-1-ol
CID 160538899
tert-butyl 5-amino-4-[6-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 146502271
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
CID 134582478
2-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]oxyethanol
CID 163975376
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
tert-butyl 5-amino-4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579721
tert-butyl (3S)-3-[[2-[1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]oxy]pyrrolidine-1-carboxylate
CID 134579943

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 134579902) is tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(OCCCOCCCOc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4C4C=CC=CC4)cc3)ccc2C1=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is UEIZHOQGAAJYQV-BUTPHDQASA-N. The full InChI is InChI=1S/C52H60N2O8/c1-52(2,3)62-48(55)27-26-47(50(53)56)54-34-40-33-42(22-25-46(40)51(54)57)60-31-11-29-58-28-10-30-59-41-19-16-38(17-20-41)49-44(37-14-8-5-9-15-37)23-18-39-32-43(21-24-45(39)49)61-35-36-12-6-4-7-13-36/h4-9,12-14,16-17,19-22,24-25,32-33,37,44,47,49H,10-11,15,18,23,26-31,34-35H2,1-3H3,(H2,53,56)/t37?,44-,47+,49+/m1/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 841.06 g/mol, XLogP of 9.28, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-[3-[3-[4-[(1R,2R)-2-cyclohexa-2,4-dien-1-yl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propoxy]propoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 134579902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).