benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate

C26H26ClN3O6S — CID 58751633

IUPACbenzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate
SMILESO=C(Nc1ccc2cc(S(=O)(=O)N3C(C(=O)NO)C[C@H]4CCC[C@H]43)ccc2c1Cl)OCc1ccccc1
InChIInChI=1S/C26H26ClN3O6S/c27-24-20-11-10-19(37(34,35)30-22-8-4-7-18(22)14-23(30)25(31)29-33)13-17(20)9-12-21(24)28-26(32)36-15-16-5-2-1-3-6-16/h1-3,5-6,9-13,18,22-23,33H,4,7-8,14-15H2,(H,28,32)(H,29,31)/t18-,22-,23?/m1/s1
InChIKeyKQGIRIUHGJADDN-QRJSWGNPSA-N
MW544.03 g/mol
LogP4.68
Rot. Bonds6

About benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate

benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate (PubChem CID 58751633) has the molecular formula C26H26ClN3O6S and a molecular weight of 544.03 g/mol. Its IUPAC name is benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate
PubChem CID58751633
Molecular FormulaC26H26ClN3O6S
Molecular Weight544.03 g/mol
Exact Mass543.12
IUPAC Namebenzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate
SMILESO=C(Nc1ccc2cc(S(=O)(=O)N3C(C(=O)NO)C[C@H]4CCC[C@H]43)ccc2c1Cl)OCc1ccccc1
InChIInChI=1S/C26H26ClN3O6S/c27-24-20-11-10-19(37(34,35)30-22-8-4-7-18(22)14-23(30)25(31)29-33)13-17(20)9-12-21(24)28-26(32)36-15-16-5-2-1-3-6-16/h1-3,5-6,9-13,18,22-23,33H,4,7-8,14-15H2,(H,28,32)(H,29,31)/t18-,22-,23?/m1/s1
InChIKeyKQGIRIUHGJADDN-QRJSWGNPSA-N
XLogP4.68
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.03
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate with MolForge

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Related Compounds

benzyl (2S,3aR,7aR)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124868817
1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl (2S,3aR,7aS)-1-(3-acetamido-4-methoxyphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 98681310
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
(2R,3S)-1-(3,4-dichlorophenyl)sulfonyl-N-hydroxy-3-phenylmethoxypyrrolidine-2-carboxamide
CID 70684920
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
(2S,3aR,7aS)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-sulfamoylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98337439
(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424901
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124734521
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743604

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate?
The IUPAC name of benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate (CID 58751633) is benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate.
What is the SMILES notation for benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate?
The canonical SMILES for benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate is O=C(Nc1ccc2cc(S(=O)(=O)N3C(C(=O)NO)C[C@H]4CCC[C@H]43)ccc2c1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate?
The InChIKey is KQGIRIUHGJADDN-QRJSWGNPSA-N. The full InChI is InChI=1S/C26H26ClN3O6S/c27-24-20-11-10-19(37(34,35)30-22-8-4-7-18(22)14-23(30)25(31)29-33)13-17(20)9-12-21(24)28-26(32)36-15-16-5-2-1-3-6-16/h1-3,5-6,9-13,18,22-23,33H,4,7-8,14-15H2,(H,28,32)(H,29,31)/t18-,22-,23?/m1/s1.
What are the key properties of benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate?
benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate has a molecular weight of 544.03 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate is sourced from PubChem (CID 58751633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).