(3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H23N3O6S — CID 120683882

IUPAC(3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H23N3O6S/c1-25-6-5-18-26(23,24)12-7-13(17-8-12)14(20)19-9-11-3-2-4-16(11,10-19)15(21)22/h7-8,11,17-18H,2-6,9-10H2,1H3,(H,21,22)/t11-,16+/m0/s1
InChIKeyHFADTCINMOXJHK-MEDUHNTESA-N
MW385.44 g/mol
LogP0.27
Rot. Bonds7

About (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683882) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683882
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name(3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCCNS(=O)(=O)c1c[nH]c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H23N3O6S/c1-25-6-5-18-26(23,24)12-7-13(17-8-12)14(20)19-9-11-3-2-4-16(11,10-19)15(21)22/h7-8,11,17-18H,2-6,9-10H2,1H3,(H,21,22)/t11-,16+/m0/s1
InChIKeyHFADTCINMOXJHK-MEDUHNTESA-N
XLogP0.27
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-methylamino]acetic acid
CID 119346707
(2S)-2-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
CID 119942974
(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682004
4-(2-methoxyethylsulfamoyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 120890345
(3aS,6aR)-2-[5-(methylsulfamoyl)furan-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682169
(3aS,6aR)-2-(3-phenyl-1H-pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682869
4-[[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoic acid
CID 119357757
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683185
(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
(3aS,6aR)-2-[2-(2,5-dimethylphenyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683723
(3aS,6aR)-2-(1-methoxybutan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122003092
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683882) is (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCCNS(=O)(=O)c1c[nH]c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HFADTCINMOXJHK-MEDUHNTESA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-25-6-5-18-26(23,24)12-7-13(17-8-12)14(20)19-9-11-3-2-4-16(11,10-19)15(21)22/h7-8,11,17-18H,2-6,9-10H2,1H3,(H,21,22)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(2-methoxyethylsulfamoyl)-1H-pyrrole-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).