[3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate

C28H30N2O5 — CID 73133644

IUPAC[3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)OC1COC2C(NCCCc3ccccc3)COC12
InChIInChI=1S/C28H30N2O5/c31-28(30-21-13-15-23(16-14-21)34-22-11-5-2-6-12-22)35-25-19-33-26-24(18-32-27(25)26)29-17-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-16,24-27,29H,7,10,17-19H2,(H,30,31)
InChIKeyBFYFZBYYUCRLGI-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.78
Rot. Bonds9

About [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate

[3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (PubChem CID 73133644) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate.

Molecular Properties

Compound Name[3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
PubChem CID73133644
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)OC1COC2C(NCCCc3ccccc3)COC12
InChIInChI=1S/C28H30N2O5/c31-28(30-21-13-15-23(16-14-21)34-22-11-5-2-6-12-22)35-25-19-33-26-24(18-32-27(25)26)29-17-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-16,24-27,29H,7,10,17-19H2,(H,30,31)
InChIKeyBFYFZBYYUCRLGI-UHFFFAOYSA-N
XLogP4.78
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 73133184
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 38345731
[(3R,3aR,6R,6aR)-3-[[4-(dimethylamino)phenyl]methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 162882413
[(3S,3aR,6R,6aS)-3-(furan-2-carbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884020
[(3S,3aR,6R,6aS)-3-(naphthalen-2-ylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11884043
[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883344
[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133692
[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 73134197
[(3S,3aR,6R,6aS)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 11913071
[3-(benzylsulfonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133301
[(3S,3aR,6R,6aS)-3-benzamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 11884146
methyl 1-[(3S,3aR,6R,6aS)-6-[(4-phenoxyphenyl)carbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]triazole-4-carboxylate
CID 11886665

Frequently Asked Questions

What is the IUPAC name of [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The IUPAC name of [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate (CID 73133644) is [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate.
What is the SMILES notation for [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The canonical SMILES for [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate is O=C(Nc1ccc(Oc2ccccc2)cc1)OC1COC2C(NCCCc3ccccc3)COC12.
What is the InChIKey of [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
The InChIKey is BFYFZBYYUCRLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-28(30-21-13-15-23(16-14-21)34-22-11-5-2-6-12-22)35-25-19-33-26-24(18-32-27(25)26)29-17-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-16,24-27,29H,7,10,17-19H2,(H,30,31).
What are the key properties of [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate?
[3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate has a molecular weight of 474.56 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-phenylpropylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate is sourced from PubChem (CID 73133644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).