tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate

C28H42N2O7 — CID 137481964

IUPACtert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)CO2
InChIInChI=1S/C28H42N2O7/c1-18(2)14-16-34-27(6,7)23-22(33-8)21(13-15-28(23)17-35-28)36-24(31)29-19-9-11-20(12-10-19)30-25(32)37-26(3,4)5/h9-12,14,21-23H,13,15-17H2,1-8H3,(H,29,31)(H,30,32)/t21-,22-,23-,28+/m1/s1
InChIKeyVUMDKYPSQLTQQG-IZXSZHORSA-N
MW518.65 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate

tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate (PubChem CID 137481964) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate
PubChem CID137481964
Molecular FormulaC28H42N2O7
Molecular Weight518.65 g/mol
Exact Mass518.30
IUPAC Nametert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate
SMILESCO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)CO2
InChIInChI=1S/C28H42N2O7/c1-18(2)14-16-34-27(6,7)23-22(33-8)21(13-15-28(23)17-35-28)36-24(31)29-19-9-11-20(12-10-19)30-25(32)37-26(3,4)5/h9-12,14,21-23H,13,15-17H2,1-8H3,(H,29,31)(H,30,32)/t21-,22-,23-,28+/m1/s1
InChIKeyVUMDKYPSQLTQQG-IZXSZHORSA-N
XLogP5.91
TPSA107.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]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

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-aminopropanoyl]amino]phenyl]ethyl]carbamate
CID 157407341
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[2-(2-oxobutoxy)acetyl]amino]phenyl]sulfanylacetyl]carbamate
CID 89175851
[(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate
CID 129234821
tert-butyl N-[1-(3-methylbut-2-enylamino)-2,3-dihydro-1H-inden-5-yl]carbamate
CID 103522702
tert-butyl N-[4-[(4-methoxy-1-bicyclo[2.2.2]octanyl)methyl]phenyl]carbamate
CID 169276307
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-[4-[[(2S)-2-(2,5-dihydroxypyrrol-1-yl)propanoyl]amino]phenyl]ethyl]carbamate
CID 90720504
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[4-[[2-(3,3-dimethyl-2-oxobutoxy)acetyl]amino]phenyl]butanoate
CID 160896928
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
CID 14988890
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]carbamate
CID 167742005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate (CID 137481964) is tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate is CO[C@H]1[C@H](C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)Nc1ccc(NC(=O)OC(C)(C)C)cc1)CO2.
What is the InChIKey of tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate?
The InChIKey is VUMDKYPSQLTQQG-IZXSZHORSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-18(2)14-16-34-27(6,7)23-22(33-8)21(13-15-28(23)17-35-28)36-24(31)29-19-9-11-20(12-10-19)30-25(32)37-26(3,4)5/h9-12,14,21-23H,13,15-17H2,1-8H3,(H,29,31)(H,30,32)/t21-,22-,23-,28+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate?
tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate has a molecular weight of 518.65 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 137481964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).