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

C52H55N3O6 — CID 134582951

IUPACtert-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
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]cc(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)c4c3)ccc2C1=O
InChIInChI=1S/C52H55N3O6/c1-52(2,3)61-48(57)26-25-47(50(53)58)55-32-39-28-35(15-22-44(39)51(55)59)36-17-24-46-45(30-36)38(31-54-46)12-8-5-9-27-60-41-19-13-34(14-20-41)49-42(33-10-6-4-7-11-33)21-16-37-29-40(56)18-23-43(37)49/h4,6-7,10-11,13-15,17-20,22-24,28-31,42,47,49,54,56H,5,8-9,12,16,21,25-27,32H2,1-3H3,(H2,53,58)/t42-,47+,49+/m1/s1
InChIKeyJRQXCDLNJQAIBU-PPLRSOGKSA-N
MW818.03 g/mol
LogP10.13
Rot. Bonds15

About 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-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 (PubChem CID 134582951) has the molecular formula C52H55N3O6 and a molecular weight of 818.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID134582951
Molecular FormulaC52H55N3O6
Molecular Weight818.03 g/mol
Exact Mass817.41
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]cc(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)c4c3)ccc2C1=O
InChIInChI=1S/C52H55N3O6/c1-52(2,3)61-48(57)26-25-47(50(53)58)55-32-39-28-35(15-22-44(39)51(55)59)36-17-24-46-45(30-36)38(31-54-46)12-8-5-9-27-60-41-19-13-34(14-20-41)49-42(33-10-6-4-7-11-33)21-16-37-29-40(56)18-23-43(37)49/h4,6-7,10-11,13-15,17-20,22-24,28-31,42,47,49,54,56H,5,8-9,12,16,21,25-27,32H2,1-3H3,(H2,53,58)/t42-,47+,49+/m1/s1
InChIKeyJRQXCDLNJQAIBU-PPLRSOGKSA-N
XLogP10.13
TPSA134.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.03
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]cc(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)c4c3)ccc2C1=O.
What is the InChIKey of 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?
The InChIKey is JRQXCDLNJQAIBU-PPLRSOGKSA-N. The full InChI is InChI=1S/C52H55N3O6/c1-52(2,3)61-48(57)26-25-47(50(53)58)55-32-39-28-35(15-22-44(39)51(55)59)36-17-24-46-45(30-36)38(31-54-46)12-8-5-9-27-60-41-19-13-34(14-20-41)49-42(33-10-6-4-7-11-33)21-16-37-29-40(56)18-23-43(37)49/h4,6-7,10-11,13-15,17-20,22-24,28-31,42,47,49,54,56H,5,8-9,12,16,21,25-27,32H2,1-3H3,(H2,53,58)/t42-,47+,49+/m1/s1.
What are the key properties of 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-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 has a molecular weight of 818.03 g/mol, XLogP of 10.13, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134582951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).