[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate

C26H32N2O4 — CID 163165552

IUPAC[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H32N2O4/c29-26(28-21-9-5-2-6-10-21)32-23-17-31-24-22(16-30-25(23)24)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,21-25,27H,2,5-6,9-10,15-17H2,(H,28,29)/t22-,23-,24-,25+/m1/s1
InChIKeySOQVWVGBTLTKDO-VPBXCIAMSA-N
MW436.55 g/mol
LogP4.04
Rot. Bonds6

About [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate

[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate (PubChem CID 163165552) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
PubChem CID163165552
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H32N2O4/c29-26(28-21-9-5-2-6-10-21)32-23-17-31-24-22(16-30-25(23)24)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,21-25,27H,2,5-6,9-10,15-17H2,(H,28,29)/t22-,23-,24-,25+/m1/s1
InChIKeySOQVWVGBTLTKDO-VPBXCIAMSA-N
XLogP4.04
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 73133620
[(3S,3aR,6R,6aS)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 11884580
[3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-acetylphenyl)carbamate
CID 73133692
[(3S,3aS,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-ethylcarbamate
CID 162986917
[(3S,3aR,6R,6aS)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 11884582
[3-[5-(4-phenylphenyl)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 74700504
[(3R,3aR,6R,6aR)-3-[(4-methylbenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 163164889
2-[[(3R,3aR,6R,6aR)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 162796412
2-[[3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 73133588
[(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
[(3R,3aR,6R,6aR)-3-[(4-methoxybenzoyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 162805470
[3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate
CID 73133010

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The IUPAC name of [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate (CID 163165552) is [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate.
What is the SMILES notation for [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The canonical SMILES for [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate is O=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
The InChIKey is SOQVWVGBTLTKDO-VPBXCIAMSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-26(28-21-9-5-2-6-10-21)32-23-17-31-24-22(16-30-25(23)24)27-15-18-11-13-20(14-12-18)19-7-3-1-4-8-19/h1,3-4,7-8,11-14,21-25,27H,2,5-6,9-10,15-17H2,(H,28,29)/t22-,23-,24-,25+/m1/s1.
What are the key properties of [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate?
[(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate has a molecular weight of 436.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6R,6aR)-3-[(4-phenylphenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 163165552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).