(2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate

C23H35ClN2O4 — CID 88857552

IUPAC(2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCC1CC(C)C(OC(=O)c2c(NC(=O)CCCCCl)[nH]c(C=O)c2C(C)C)C(C)C1
InChIInChI=1S/C23H35ClN2O4/c1-13(2)19-17(12-27)25-22(26-18(28)8-6-7-9-24)20(19)23(29)30-21-15(4)10-14(3)11-16(21)5/h12-16,21,25H,6-11H2,1-5H3,(H,26,28)
InChIKeyPWOIUSKKCDUFNS-UHFFFAOYSA-N
MW439.00 g/mol
LogP5.53
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate

(2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate (PubChem CID 88857552) has the molecular formula C23H35ClN2O4 and a molecular weight of 439.00 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate
PubChem CID88857552
Molecular FormulaC23H35ClN2O4
Molecular Weight439.00 g/mol
Exact Mass438.23
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate
SMILESCC1CC(C)C(OC(=O)c2c(NC(=O)CCCCCl)[nH]c(C=O)c2C(C)C)C(C)C1
InChIInChI=1S/C23H35ClN2O4/c1-13(2)19-17(12-27)25-22(26-18(28)8-6-7-9-24)20(19)23(29)30-21-15(4)10-14(3)11-16(21)5/h12-16,21,25H,6-11H2,1-5H3,(H,26,28)
InChIKeyPWOIUSKKCDUFNS-UHFFFAOYSA-N
XLogP5.53
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate (CID 88857552) is (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate is CC1CC(C)C(OC(=O)c2c(NC(=O)CCCCCl)[nH]c(C=O)c2C(C)C)C(C)C1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate?
The InChIKey is PWOIUSKKCDUFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O4/c1-13(2)19-17(12-27)25-22(26-18(28)8-6-7-9-24)20(19)23(29)30-21-15(4)10-14(3)11-16(21)5/h12-16,21,25H,6-11H2,1-5H3,(H,26,28).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate has a molecular weight of 439.00 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 88857552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).