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

C104H108N6O11 — CID 159040294

IUPACacetonitrile;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
SMILESC.CC#N.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.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]cc(CCCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)c5c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C52H55N3O6.C49H46N2O5.C2H3N.CH4/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;52-38-15-21-42-35(26-38)13-19-41(31-7-3-1-4-8-31)48(42)32-10-17-40(18-11-32)56-24-6-2-5-9-36-29-50-45-22-14-34(27-44(36)45)33-12-20-43-37(25-33)30-51(49(43)55)46-23-16-39(53)28-47(46)54;1-2-3;/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);1,3-4,7-8,10-12,14-15,17-18,20-22,25-27,29,41,46,48,50,52H,2,5-6,9,13,16,19,23-24,28,30H2;1H3;1H4/t42-,47+,49+;41-,46+,48+;;/m11../s1
InChIKeyJVYUKDBDTYSXFC-MPRWGKISSA-N
MW1618.04 g/mol
LogP21.13
Rot. Bonds26

About 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

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 (PubChem CID 159040294) has the molecular formula C104H108N6O11 and a molecular weight of 1618.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetonitrile;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
PubChem CID159040294
Molecular FormulaC104H108N6O11
Molecular Weight1618.04 g/mol
Exact Mass1616.81
IUPAC Nameacetonitrile;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
SMILESC.CC#N.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.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]cc(CCCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)c5c4)ccc3C2=O)C(=O)C1
InChIInChI=1S/C52H55N3O6.C49H46N2O5.C2H3N.CH4/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;52-38-15-21-42-35(26-38)13-19-41(31-7-3-1-4-8-31)48(42)32-10-17-40(18-11-32)56-24-6-2-5-9-36-29-50-45-22-14-34(27-44(36)45)33-12-20-43-37(25-33)30-51(49(43)55)46-23-16-39(53)28-47(46)54;1-2-3;/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);1,3-4,7-8,10-12,14-15,17-18,20-22,25-27,29,41,46,48,50,52H,2,5-6,9,13,16,19,23-24,28,30H2;1H3;1H4/t42-,47+,49+;41-,46+,48+;;/m11../s1
InChIKeyJVYUKDBDTYSXFC-MPRWGKISSA-N
XLogP21.13
TPSA258.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001618.04
LogP ≤ 521.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Pasireotide Pamoate
CID 11982961
3-{6-[(6-Acetoxy-naphthalene-2-carbonyl)-amino]-2-[2-tert-butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid; hydrate
CID 14991571
3-{6-[(6-Acetoxy-naphthalene-2-carbonyl)-amino]-2-[2-tert-butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-N-methyl-succinamic acid; hydrate
CID 14991585
(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxo-butanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 129908993
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[3-[6-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]ethyl]dibenzofuran-4-yl]propanoylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 56675496
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(naphthalen-2-ylmethoxy)benzoyl]amino]-4-phenylbutanoic acid
CID 70685873
(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 70687999
(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70690010
(2S)-2-[[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 70692184
(2S)-2-[[4-[[(2S)-2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
CID 162672081
Bevonescein
CID 167312358
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 56683795

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC#N.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.O=C1CC[C@H](N2Cc3cc(-c4ccc5[nH]cc(CCCCCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)c5c4)ccc3C2=O)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is JVYUKDBDTYSXFC-MPRWGKISSA-N. The full InChI is InChI=1S/C52H55N3O6.C49H46N2O5.C2H3N.CH4/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;52-38-15-21-42-35(26-38)13-19-41(31-7-3-1-4-8-31)48(42)32-10-17-40(18-11-32)56-24-6-2-5-9-36-29-50-45-22-14-34(27-44(36)45)33-12-20-43-37(25-33)30-51(49(43)55)46-23-16-39(53)28-47(46)54;1-2-3;/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);1,3-4,7-8,10-12,14-15,17-18,20-22,25-27,29,41,46,48,50,52H,2,5-6,9,13,16,19,23-24,28,30H2;1H3;1H4/t42-,47+,49+;41-,46+,48+;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1618.04 g/mol, XLogP of 21.13, 26 rotatable bonds, 5 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-[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 is sourced from PubChem (CID 159040294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).