N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide

C23H36N2O5S — CID 170111161

IUPACN-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCOC(O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H36N2O5S/c1-29-23(26)25-20-10-6-9-19(20)22(24-31(2,27)28)21(25)15-30-18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-5,7-8,17-24,26H,6,9-15H2,1-2H3/t17?,18?,19-,20+,21-,22-,23?/m0/s1
InChIKeyMMLAWGKPOPZKQT-URHMAQKDSA-N
MW452.62 g/mol
LogP2.42
Rot. Bonds8

About N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide

N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide (PubChem CID 170111161) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
PubChem CID170111161
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC NameN-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide
SMILESCOC(O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H36N2O5S/c1-29-23(26)25-20-10-6-9-19(20)22(24-31(2,27)28)21(25)15-30-18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-5,7-8,17-24,26H,6,9-15H2,1-2H3/t17?,18?,19-,20+,21-,22-,23?/m0/s1
InChIKeyMMLAWGKPOPZKQT-URHMAQKDSA-N
XLogP2.42
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide with MolForge

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Related Compounds

methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605
methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622426
methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622487
N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155054694
methyl (3S,4S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 175701471
methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 175701479
methyl (2R,3S,3aS,6aR)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methylsulfamoylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163757868

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide (CID 170111161) is N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide is COC(O)N1[C@@H]2CCC[C@@H]2[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is MMLAWGKPOPZKQT-URHMAQKDSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-29-23(26)25-20-10-6-9-19(20)22(24-31(2,27)28)21(25)15-30-18-13-11-17(12-14-18)16-7-4-3-5-8-16/h3-5,7-8,17-24,26H,6,9-15H2,1-2H3/t17?,18?,19-,20+,21-,22-,23?/m0/s1.
What are the key properties of N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide?
N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 452.62 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,3aS,6aR)-1-[hydroxy(methoxy)methyl]-2-[(4-phenylcyclohexyl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 170111161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).