ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate

C24H31N3O4 — CID 3793945

IUPACethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C24H31N3O4/c1-3-31-22(28)16-27(17(2)23(29)25-19-12-8-5-9-13-19)24(30)21-15-14-20(26-21)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,19,26H,3,5,8-9,12-13,16H2,1-2H3,(H,25,29)
InChIKeyFTNBSSQCQJRVBH-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.52
Rot. Bonds8

About ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate

ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate (PubChem CID 3793945) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate
PubChem CID3793945
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C)C(=O)NC1CCCCC1
InChIInChI=1S/C24H31N3O4/c1-3-31-22(28)16-27(17(2)23(29)25-19-12-8-5-9-13-19)24(30)21-15-14-20(26-21)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,19,26H,3,5,8-9,12-13,16H2,1-2H3,(H,25,29)
InChIKeyFTNBSSQCQJRVBH-UHFFFAOYSA-N
XLogP3.52
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate (CID 3793945) is ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate is CCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)[nH]1)C(C)C(=O)NC1CCCCC1.
What is the InChIKey of ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate?
The InChIKey is FTNBSSQCQJRVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-31-22(28)16-27(17(2)23(29)25-19-12-8-5-9-13-19)24(30)21-15-14-20(26-21)18-10-6-4-7-11-18/h4,6-7,10-11,14-15,17,19,26H,3,5,8-9,12-13,16H2,1-2H3,(H,25,29).
What are the key properties of ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate?
ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate has a molecular weight of 425.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-(5-phenyl-1H-pyrrole-2-carbonyl)amino]acetate is sourced from PubChem (CID 3793945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).