[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C36H44N2O9S — CID 87919341

IUPAC[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)C([C@@H]1CO[C@H]2OCC[C@H]21)N(OC1CCCCC1)S(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C36H44N2O9S/c39-34(32(37-36(40)41)21-25-11-4-1-5-12-25)33(31-24-46-35-30(31)19-20-44-35)38(47-27-15-8-3-9-16-27)48(42,43)29-18-10-17-28(22-29)45-23-26-13-6-2-7-14-26/h1-2,4-7,10-14,17-18,22,27,30-35,37,39H,3,8-9,15-16,19-21,23-24H2,(H,40,41)/t30-,31+,32-,33?,34+,35+/m0/s1
InChIKeyRJHCMWCWPNOXCY-DRPOSTMGSA-N
MW680.82 g/mol
LogP5.14
Rot. Bonds14

About [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87919341) has the molecular formula C36H44N2O9S and a molecular weight of 680.82 g/mol. Its IUPAC name is [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID87919341
Molecular FormulaC36H44N2O9S
Molecular Weight680.82 g/mol
Exact Mass680.28
IUPAC Name[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)C([C@@H]1CO[C@H]2OCC[C@H]21)N(OC1CCCCC1)S(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C36H44N2O9S/c39-34(32(37-36(40)41)21-25-11-4-1-5-12-25)33(31-24-46-35-30(31)19-20-44-35)38(47-27-15-8-3-9-16-27)48(42,43)29-18-10-17-28(22-29)45-23-26-13-6-2-7-14-26/h1-2,4-7,10-14,17-18,22,27,30-35,37,39H,3,8-9,15-16,19-21,23-24H2,(H,40,41)/t30-,31+,32-,33?,34+,35+/m0/s1
InChIKeyRJHCMWCWPNOXCY-DRPOSTMGSA-N
XLogP5.14
TPSA143.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid 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

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59787906
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(2-amino-2-oxoethoxy)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356330
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356275
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(3-hydroxyphenyl)sulfonyl-(oxan-4-yloxy)amino]-1-phenylbutan-2-yl]carbamate
CID 58683439
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 89242127
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-aminoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740301
[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamic acid
CID 69233106
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[[3-(2-acetamidoethylamino)phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740283
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69223207
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 90923393
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(oxan-4-yloxyamino)-1-phenylbutan-2-yl]carbamate;1-methyl-3-phenylmethoxybenzene
CID 91537443
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87741190

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87919341) is [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)C([C@@H]1CO[C@H]2OCC[C@H]21)N(OC1CCCCC1)S(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is RJHCMWCWPNOXCY-DRPOSTMGSA-N. The full InChI is InChI=1S/C36H44N2O9S/c39-34(32(37-36(40)41)21-25-11-4-1-5-12-25)33(31-24-46-35-30(31)19-20-44-35)38(47-27-15-8-3-9-16-27)48(42,43)29-18-10-17-28(22-29)45-23-26-13-6-2-7-14-26/h1-2,4-7,10-14,17-18,22,27,30-35,37,39H,3,8-9,15-16,19-21,23-24H2,(H,40,41)/t30-,31+,32-,33?,34+,35+/m0/s1.
What are the key properties of [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 680.82 g/mol, XLogP of 5.14, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87919341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).