tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate

C61H61N5O8 — CID 156903656

IUPACtert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
SMILESC=C[C@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=C)[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)C[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C61H61N5O8/c1-10-59(38-72-60(42-17-13-11-14-18-42,44-21-29-48(68-6)30-22-44)45-23-31-49(69-7)32-24-45)41(2)52(66-40-64-54-55(62-39-63-56(54)66)65-57(67)74-58(3,4)5)37-53(59)73-61(43-19-15-12-16-20-43,46-25-33-50(70-8)34-26-46)47-27-35-51(71-9)36-28-47/h10-36,39-40,52-53H,1-2,37-38H2,3-9H3,(H,62,63,65,67)/t52-,53-,59-/m0/s1
InChIKeyBWGFTTSVYDIQST-OTWUYIIQSA-N
MW992.19 g/mol
LogP12.27
Rot. Bonds18

About tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate

tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate (PubChem CID 156903656) has the molecular formula C61H61N5O8 and a molecular weight of 992.19 g/mol. Its IUPAC name is tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
PubChem CID156903656
Molecular FormulaC61H61N5O8
Molecular Weight992.19 g/mol
Exact Mass991.45
IUPAC Nametert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
SMILESC=C[C@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=C)[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)C[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C61H61N5O8/c1-10-59(38-72-60(42-17-13-11-14-18-42,44-21-29-48(68-6)30-22-44)45-23-31-49(69-7)32-24-45)41(2)52(66-40-64-54-55(62-39-63-56(54)66)65-57(67)74-58(3,4)5)37-53(59)73-61(43-19-15-12-16-20-43,46-25-33-50(70-8)34-26-46)47-27-35-51(71-9)36-28-47/h10-36,39-40,52-53H,1-2,37-38H2,3-9H3,(H,62,63,65,67)/t52-,53-,59-/m0/s1
InChIKeyBWGFTTSVYDIQST-OTWUYIIQSA-N
XLogP12.27
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.19
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[9-[(1S,3S,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-formyl-2-methylidenecyclopentyl]purin-6-yl]carbamate
CID 156903588
tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 150293364
(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
CID 134249241
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide
CID 156903556
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
prop-2-enyl N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[[di(propan-2-yl)amino]-prop-2-enoxyphosphanyl]oxyoxolan-2-yl]purin-6-yl]carbamate
CID 15867920
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate (CID 156903656) is tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate is C=C[C@]1(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(=C)[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)ncnc32)C[C@@H]1OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
The InChIKey is BWGFTTSVYDIQST-OTWUYIIQSA-N. The full InChI is InChI=1S/C61H61N5O8/c1-10-59(38-72-60(42-17-13-11-14-18-42,44-21-29-48(68-6)30-22-44)45-23-31-49(69-7)32-24-45)41(2)52(66-40-64-54-55(62-39-63-56(54)66)65-57(67)74-58(3,4)5)37-53(59)73-61(43-19-15-12-16-20-43,46-25-33-50(70-8)34-26-46)47-27-35-51(71-9)36-28-47/h10-36,39-40,52-53H,1-2,37-38H2,3-9H3,(H,62,63,65,67)/t52-,53-,59-/m0/s1.
What are the key properties of tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate?
tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate has a molecular weight of 992.19 g/mol, XLogP of 12.27, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(1S,3R,4S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-ethenyl-2-methylidenecyclopentyl]purin-6-yl]carbamate is sourced from PubChem (CID 156903656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).