[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate

C27H28N4O5 — CID 55546635

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)C(NC(=O)c2ccco2)c2ccccc2)n(C2CCCC2)c1C
InChIInChI=1S/C27H28N4O5/c1-17-18(2)31(20-11-6-7-12-20)25(21(17)15-28)29-23(32)16-36-27(34)24(19-9-4-3-5-10-19)30-26(33)22-13-8-14-35-22/h3-5,8-10,13-14,20,24H,6-7,11-12,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyLEXPPFMOKSZNQB-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.34
Rot. Bonds8

About [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate (PubChem CID 55546635) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate
PubChem CID55546635
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)C(NC(=O)c2ccco2)c2ccccc2)n(C2CCCC2)c1C
InChIInChI=1S/C27H28N4O5/c1-17-18(2)31(20-11-6-7-12-20)25(21(17)15-28)29-23(32)16-36-27(34)24(19-9-4-3-5-10-19)30-26(33)22-13-8-14-35-22/h3-5,8-10,13-14,20,24H,6-7,11-12,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyLEXPPFMOKSZNQB-UHFFFAOYSA-N
XLogP4.34
TPSA126.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate (CID 55546635) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate is Cc1c(C#N)c(NC(=O)COC(=O)C(NC(=O)c2ccco2)c2ccccc2)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate?
The InChIKey is LEXPPFMOKSZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-17-18(2)31(20-11-6-7-12-20)25(21(17)15-28)29-23(32)16-36-27(34)24(19-9-4-3-5-10-19)30-26(33)22-13-8-14-35-22/h3-5,8-10,13-14,20,24H,6-7,11-12,16H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate has a molecular weight of 488.54 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)-2-phenylacetate is sourced from PubChem (CID 55546635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).