[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide

C65H80N4O18S2 — CID 157361089

IUPAC[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide
SMILESCCC(CC)ON(C[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2.CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C36H44N2O11S.C29H36N2O7S/c1-3-26(4-2)49-38(50(41,42)28-14-15-32-33(19-28)47-23-46-32)20-31(39)30(37-36(40)48-34-22-45-35-29(34)16-17-43-35)18-24-10-12-27(13-11-24)44-21-25-8-6-5-7-9-25;1-3-23(4-2)38-31(39(33,34)25-14-15-28-29(17-25)37-20-36-28)18-27(32)26(30)16-21-10-12-24(13-11-21)35-19-22-8-6-5-7-9-22/h5-15,19,26,29-31,34-35,39H,3-4,16-18,20-23H2,1-2H3,(H,37,40);5-15,17,23,26-27,32H,3-4,16,18-20,30H2,1-2H3/t29-,30-,31+,34-,35+;26-,27+/m00/s1
InChIKeyBIQMEKKPRSNUPD-AVCASCKYSA-N
MW1269.50 g/mol
LogP8.60
Rot. Bonds30

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide (PubChem CID 157361089) has the molecular formula C65H80N4O18S2 and a molecular weight of 1269.50 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide
PubChem CID157361089
Molecular FormulaC65H80N4O18S2
Molecular Weight1269.50 g/mol
Exact Mass1268.49
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide
SMILESCCC(CC)ON(C[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2.CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C36H44N2O11S.C29H36N2O7S/c1-3-26(4-2)49-38(50(41,42)28-14-15-32-33(19-28)47-23-46-32)20-31(39)30(37-36(40)48-34-22-45-35-29(34)16-17-43-35)18-24-10-12-27(13-11-24)44-21-25-8-6-5-7-9-25;1-3-23(4-2)38-31(39(33,34)25-14-15-28-29(17-25)37-20-36-28)18-27(32)26(30)16-21-10-12-24(13-11-21)35-19-22-8-6-5-7-9-22/h5-15,19,26,29-31,34-35,39H,3-4,16-18,20-23H2,1-2H3,(H,37,40);5-15,17,23,26-27,32H,3-4,16,18-20,30H2,1-2H3/t29-,30-,31+,34-,35+;26-,27+/m00/s1
InChIKeyBIQMEKKPRSNUPD-AVCASCKYSA-N
XLogP8.60
TPSA271.87 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.50
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide with MolForge

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Related Compounds

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 20774249
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 59997272
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 53308635
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
CID 20774269
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(1-phenylethoxy)phenyl]butan-2-yl]carbamate
CID 20847131
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[(4-amino-2,2-dimethylbutyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22996404
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-1-[4-(3-aminopropoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
CID 142654419
[(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-[1,3-benzodioxol-5-ylsulfonyl(cyclopentylmethyl)amino]-1-[4-[(3-cyanophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
CID 70954272
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(4-amino-4-oxobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate;4-[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]phenoxy]butanoic acid
CID 161333443
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(3-iodopropoxy)phenyl]butan-2-yl]carbamate
CID 59997188
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[2-(methylamino)-2-oxoethoxy]phenyl]butan-2-yl]carbamate
CID 59997204

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide (CID 157361089) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide is CCC(CC)ON(C[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2.CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide?
The InChIKey is BIQMEKKPRSNUPD-AVCASCKYSA-N. The full InChI is InChI=1S/C36H44N2O11S.C29H36N2O7S/c1-3-26(4-2)49-38(50(41,42)28-14-15-32-33(19-28)47-23-46-32)20-31(39)30(37-36(40)48-34-22-45-35-29(34)16-17-43-35)18-24-10-12-27(13-11-24)44-21-25-8-6-5-7-9-25;1-3-23(4-2)38-31(39(33,34)25-14-15-28-29(17-25)37-20-36-28)18-27(32)26(30)16-21-10-12-24(13-11-21)35-19-22-8-6-5-7-9-22/h5-15,19,26,29-31,34-35,39H,3-4,16-18,20-23H2,1-2H3,(H,37,40);5-15,17,23,26-27,32H,3-4,16,18-20,30H2,1-2H3/t29-,30-,31+,34-,35+;26-,27+/m00/s1.
What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide?
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide has a molecular weight of 1269.50 g/mol, XLogP of 8.60, 30 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(pentan-3-yloxy)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate;N-[(2R,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butyl]-N-pentan-3-yloxy-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 157361089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).