tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate

C35H41N3O10 — CID 177025992

IUPACtert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](O)[C@@H](C(=O)NNC(=O)CN(C)C(=O)OC(C)(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C35H41N3O10/c1-33(2,3)48-32(42)38(4)19-26(39)36-37-31(41)27-28(20-11-9-8-10-12-20)35(21-13-15-22(44-5)16-14-21)34(43,30(27)40)29-24(46-7)17-23(45-6)18-25(29)47-35/h8-18,27-28,30,40,43H,19H2,1-7H3,(H,36,39)(H,37,41)/t27-,28+,30-,34-,35-/m0/s1
InChIKeyDZZQMRJGDOOLML-DLGSPVJJSA-N
MW663.72 g/mol
LogP2.98
Rot. Bonds8

About tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 177025992) has the molecular formula C35H41N3O10 and a molecular weight of 663.72 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
PubChem CID177025992
Molecular FormulaC35H41N3O10
Molecular Weight663.72 g/mol
Exact Mass663.28
IUPAC Nametert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](O)[C@@H](C(=O)NNC(=O)CN(C)C(=O)OC(C)(C)C)[C@H]3c2ccccc2)cc1
InChIInChI=1S/C35H41N3O10/c1-33(2,3)48-32(42)38(4)19-26(39)36-37-31(41)27-28(20-11-9-8-10-12-20)35(21-13-15-22(44-5)16-14-21)34(43,30(27)40)29-24(46-7)17-23(45-6)18-25(29)47-35/h8-18,27-28,30,40,43H,19H2,1-7H3,(H,36,39)(H,37,41)/t27-,28+,30-,34-,35-/m0/s1
InChIKeyDZZQMRJGDOOLML-DLGSPVJJSA-N
XLogP2.98
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.72
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate (CID 177025992) is tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](O)[C@@H](C(=O)NNC(=O)CN(C)C(=O)OC(C)(C)C)[C@H]3c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is DZZQMRJGDOOLML-DLGSPVJJSA-N. The full InChI is InChI=1S/C35H41N3O10/c1-33(2,3)48-32(42)38(4)19-26(39)36-37-31(41)27-28(20-11-9-8-10-12-20)35(21-13-15-22(44-5)16-14-21)34(43,30(27)40)29-24(46-7)17-23(45-6)18-25(29)47-35/h8-18,27-28,30,40,43H,19H2,1-7H3,(H,36,39)(H,37,41)/t27-,28+,30-,34-,35-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 663.72 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(1S,2S,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 177025992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).