[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C30H40N2O8S — CID 58358987

IUPAC[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H40N2O8S/c1-3-20(2)17-32(41(35,36)22-9-10-28-29(16-22)39-19-38-28)18-25(33)24(15-21-7-5-4-6-8-21)31-30(34)40-27-12-11-26-23(27)13-14-37-26/h4-10,16,20,23-27,33H,3,11-15,17-19H2,1-2H3,(H,31,34)/t20-,23+,24-,25+,26+,27-/m0/s1
InChIKeyZGALUDNKNRYBHE-CURQHGTOSA-N
MW588.72 g/mol
LogP3.72
Rot. Bonds12

About [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 58358987) has the molecular formula C30H40N2O8S and a molecular weight of 588.72 g/mol. Its IUPAC name is [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID58358987
Molecular FormulaC30H40N2O8S
Molecular Weight588.72 g/mol
Exact Mass588.25
IUPAC Name[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H40N2O8S/c1-3-20(2)17-32(41(35,36)22-9-10-28-29(16-22)39-19-38-28)18-25(33)24(15-21-7-5-4-6-8-21)31-30(34)40-27-12-11-26-23(27)13-14-37-26/h4-10,16,20,23-27,33H,3,11-15,17-19H2,1-2H3,(H,31,34)/t20-,23+,24-,25+,26+,27-/m0/s1
InChIKeyZGALUDNKNRYBHE-CURQHGTOSA-N
XLogP3.72
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 70289746
[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 70289187
[(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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-5-yl]sulfonyl-[(2S)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 164885984
[(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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzothiazol-6-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 53308631
[(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
[(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(6-amino-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142012210
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(dibenzylamino)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67091672
[(3aR,4S,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57411592
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 58358987) is [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CC[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZGALUDNKNRYBHE-CURQHGTOSA-N. The full InChI is InChI=1S/C30H40N2O8S/c1-3-20(2)17-32(41(35,36)22-9-10-28-29(16-22)39-19-38-28)18-25(33)24(15-21-7-5-4-6-8-21)31-30(34)40-27-12-11-26-23(27)13-14-37-26/h4-10,16,20,23-27,33H,3,11-15,17-19H2,1-2H3,(H,31,34)/t20-,23+,24-,25+,26+,27-/m0/s1.
What are the key properties of [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
[(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 588.72 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58358987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).