6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C20H31N3O4 — CID 14458356

IUPAC6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)C=C(C(=O)NCCCNC(=O)C2CC=CCC2C(=O)O)C(C)(C)N1
InChIInChI=1S/C20H31N3O4/c1-19(2)12-15(20(3,4)23-19)17(25)22-11-7-10-21-16(24)13-8-5-6-9-14(13)18(26)27/h5-6,12-14,23H,7-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyNWFZGYDIBCKBAR-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.36
Rot. Bonds7

About 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 14458356) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID14458356
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC1(C)C=C(C(=O)NCCCNC(=O)C2CC=CCC2C(=O)O)C(C)(C)N1
InChIInChI=1S/C20H31N3O4/c1-19(2)12-15(20(3,4)23-19)17(25)22-11-7-10-21-16(24)13-8-5-6-9-14(13)18(26)27/h5-6,12-14,23H,7-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyNWFZGYDIBCKBAR-UHFFFAOYSA-N
XLogP1.36
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 14458356) is 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CC1(C)C=C(C(=O)NCCCNC(=O)C2CC=CCC2C(=O)O)C(C)(C)N1.
What is the InChIKey of 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NWFZGYDIBCKBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-19(2)12-15(20(3,4)23-19)17(25)22-11-7-10-21-16(24)13-8-5-6-9-14(13)18(26)27/h5-6,12-14,23H,7-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 14458356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).