(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H19N3O6S — CID 120681921

IUPAC(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESNC(=O)c1ccc(SCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S/c18-15(22)10-3-4-13(12(6-10)20(25)26)27-8-14(21)19-7-11-2-1-5-17(11,9-19)16(23)24/h3-4,6,11H,1-2,5,7-9H2,(H2,18,22)(H,23,24)/t11-,17+/m0/s1
InChIKeyOMBXOVUKUNEIMV-APPDUMDISA-N
MW393.42 g/mol
LogP1.50
Rot. Bonds6

About (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681921) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681921
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESNC(=O)c1ccc(SCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O6S/c18-15(22)10-3-4-13(12(6-10)20(25)26)27-8-14(21)19-7-11-2-1-5-17(11,9-19)16(23)24/h3-4,6,11H,1-2,5,7-9H2,(H2,18,22)(H,23,24)/t11-,17+/m0/s1
InChIKeyOMBXOVUKUNEIMV-APPDUMDISA-N
XLogP1.50
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 119354513
3-nitro-4-(2-oxo-2-piperidin-1-ylethyl)sulfanylbenzamide
CID 4614449
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119592894
(3aS,6aR)-2-(3-methyl-4-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683422
4-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119516903
(3aS,6aR)-2-(4-acetyl-2-nitrophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063466
(2R,3R)-1-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114816
2-[1-[[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]amino]cyclobutyl]acetic acid
CID 119218140
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
4-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26909849
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
(3aS,6aR)-2-[2-(trifluoromethylsulfanyl)acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682757

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681921) is (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is NC(=O)c1ccc(SCC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OMBXOVUKUNEIMV-APPDUMDISA-N. The full InChI is InChI=1S/C17H19N3O6S/c18-15(22)10-3-4-13(12(6-10)20(25)26)27-8-14(21)19-7-11-2-1-5-17(11,9-19)16(23)24/h3-4,6,11H,1-2,5,7-9H2,(H2,18,22)(H,23,24)/t11-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 393.42 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(4-carbamoyl-2-nitrophenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).