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

C98H95N7O11 — CID 157358415

IUPACacetonitrile;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
SMILESCC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]c(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)cc4c3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]c(CCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)cc5c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C50H51N3O6.C46H41N3O5.C2H3N/c1-50(2,3)59-46(55)24-23-45(48(51)56)53-30-37-27-33(13-20-43(37)49(53)57)34-15-22-44-36(26-34)28-38(52-44)10-7-25-58-40-17-11-32(12-18-40)47-41(31-8-5-4-6-9-31)19-14-35-29-39(54)16-21-42(35)47;50-36-13-18-39-32(26-36)11-16-38(28-5-2-1-3-6-28)44(39)29-8-14-37(15-9-29)54-22-4-7-35-25-33-23-31(12-19-41(33)47-35)30-10-17-40-34(24-30)27-49(46(40)53)42-20-21-43(51)48-45(42)52;1-2-3/h4-6,8-9,11-13,15-18,20-22,26-29,41,45,47,52,54H,7,10,14,19,23-25,30H2,1-3H3,(H2,51,56);1-3,5-6,8-10,12-15,17-19,23-26,38,42,44,47,50H,4,7,11,16,20-22,27H2,(H,48,51,52);1H3/t41-,45+,47+;38-,42+,44+;/m11./s1
InChIKeyBIIWAWJRWXJKMU-MIAXHDNJSA-N
MW1546.88 g/mol
LogP18.05
Rot. Bonds22

About 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

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 (PubChem CID 157358415) has the molecular formula C98H95N7O11 and a molecular weight of 1546.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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
PubChem CID157358415
Molecular FormulaC98H95N7O11
Molecular Weight1546.88 g/mol
Exact Mass1545.71
IUPAC Nameacetonitrile;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
SMILESCC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]c(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)cc4c3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]c(CCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)cc5c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C50H51N3O6.C46H41N3O5.C2H3N/c1-50(2,3)59-46(55)24-23-45(48(51)56)53-30-37-27-33(13-20-43(37)49(53)57)34-15-22-44-36(26-34)28-38(52-44)10-7-25-58-40-17-11-32(12-18-40)47-41(31-8-5-4-6-9-31)19-14-35-29-39(54)16-21-42(35)47;50-36-13-18-39-32(26-36)11-16-38(28-5-2-1-3-6-28)44(39)29-8-14-37(15-9-29)54-22-4-7-35-25-33-23-31(12-19-41(33)47-35)30-10-17-40-34(24-30)27-49(46(40)53)42-20-21-43(51)48-45(42)52;1-2-3/h4-6,8-9,11-13,15-18,20-22,26-29,41,45,47,52,54H,7,10,14,19,23-25,30H2,1-3H3,(H2,51,56);1-3,5-6,8-10,12-15,17-19,23-26,38,42,44,47,50H,4,7,11,16,20-22,27H2,(H,48,51,52);1H3/t41-,45+,47+;38-,42+,44+;/m11./s1
InChIKeyBIIWAWJRWXJKMU-MIAXHDNJSA-N
XLogP18.05
TPSA270.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001546.88
LogP ≤ 518.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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tert-butyl (2S,4S)-5-amino-4-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2-[(3S)-3-[6-[(3S)-1-[[8-fluoro-2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]-5-oxopentanoate
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CID 134579796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#N.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(-c3ccc4[nH]c(CCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)cc4c3)ccc2C1=O.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]c(CCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)cc5c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is BIIWAWJRWXJKMU-MIAXHDNJSA-N. The full InChI is InChI=1S/C50H51N3O6.C46H41N3O5.C2H3N/c1-50(2,3)59-46(55)24-23-45(48(51)56)53-30-37-27-33(13-20-43(37)49(53)57)34-15-22-44-36(26-34)28-38(52-44)10-7-25-58-40-17-11-32(12-18-40)47-41(31-8-5-4-6-9-31)19-14-35-29-39(54)16-21-42(35)47;50-36-13-18-39-32(26-36)11-16-38(28-5-2-1-3-6-28)44(39)29-8-14-37(15-9-29)54-22-4-7-35-25-33-23-31(12-19-41(33)47-35)30-10-17-40-34(24-30)27-49(46(40)53)42-20-21-43(51)48-45(42)52;1-2-3/h4-6,8-9,11-13,15-18,20-22,26-29,41,45,47,52,54H,7,10,14,19,23-25,30H2,1-3H3,(H2,51,56);1-3,5-6,8-10,12-15,17-19,23-26,38,42,44,47,50H,4,7,11,16,20-22,27H2,(H,48,51,52);1H3/t41-,45+,47+;38-,42+,44+;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1546.88 g/mol, XLogP of 18.05, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157358415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).