(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

C19H29N3O3S — CID 154579755

IUPAC(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCCCS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@@]2(C(=O)NC)C1
InChIInChI=1S/C19H29N3O3S/c1-3-9-26(24,25)21-17-10-16-13-22(12-15-7-5-4-6-8-15)14-19(16,11-17)18(23)20-2/h4-8,16-17,21H,3,9-14H2,1-2H3,(H,20,23)/t16-,17-,19-/m0/s1
InChIKeyOFGBAEKWLAZKEV-LNLFQRSKSA-N
MW379.53 g/mol
LogP1.34
Rot. Bonds7

About (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide

(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (PubChem CID 154579755) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
PubChem CID154579755
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
SMILESCCCS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@@]2(C(=O)NC)C1
InChIInChI=1S/C19H29N3O3S/c1-3-9-26(24,25)21-17-10-16-13-22(12-15-7-5-4-6-8-15)14-19(16,11-17)18(23)20-2/h4-8,16-17,21H,3,9-14H2,1-2H3,(H,20,23)/t16-,17-,19-/m0/s1
InChIKeyOFGBAEKWLAZKEV-LNLFQRSKSA-N
XLogP1.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-5-[(2-ethylphenyl)sulfonylamino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 171150384
(3aR,5S,6aR)-2-benzyl-5-(cyclohexylcarbamoylamino)-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579735
N-[(3aR,5S,6aR)-2-benzyl-3a-(methylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
CID 155881482
(3aR,5S,6aR)-2-benzyl-5-[(6-methoxypyridine-3-carbonyl)amino]-N-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 154579743
(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;hydrochloride
CID 155822282
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 125231546
(3aR,6aR)-2-benzyl-5-cyclopropylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72887898
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclopropanesulfonamide
CID 146073341
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methanesulfonamide
CID 171149004
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide (CID 154579755) is (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is CCCS(=O)(=O)N[C@H]1C[C@H]2CN(Cc3ccccc3)C[C@@]2(C(=O)NC)C1.
What is the InChIKey of (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
The InChIKey is OFGBAEKWLAZKEV-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-3-9-26(24,25)21-17-10-16-13-22(12-15-7-5-4-6-8-15)14-19(16,11-17)18(23)20-2/h4-8,16-17,21H,3,9-14H2,1-2H3,(H,20,23)/t16-,17-,19-/m0/s1.
What are the key properties of (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide?
(3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aR)-2-benzyl-N-methyl-5-(propylsulfonylamino)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide is sourced from PubChem (CID 154579755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).