ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate

C24H31N5O5 — CID 87281983

IUPACethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cc(CNc2ccccc2C(=O)N(OC)C2CCCC2)ccn1
InChIInChI=1S/C24H31N5O5/c1-3-34-22(30)16-27-24(32)28-21-14-17(12-13-25-21)15-26-20-11-7-6-10-19(20)23(31)29(33-2)18-8-4-5-9-18/h6-7,10-14,18,26H,3-5,8-9,15-16H2,1-2H3,(H2,25,27,28,32)
InChIKeyWXJOINVFZRWGDS-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.32
Rot. Bonds10

About ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate

ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate (PubChem CID 87281983) has the molecular formula C24H31N5O5 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate
PubChem CID87281983
Molecular FormulaC24H31N5O5
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC Nameethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1cc(CNc2ccccc2C(=O)N(OC)C2CCCC2)ccn1
InChIInChI=1S/C24H31N5O5/c1-3-34-22(30)16-27-24(32)28-21-14-17(12-13-25-21)15-26-20-11-7-6-10-19(20)23(31)29(33-2)18-8-4-5-9-18/h6-7,10-14,18,26H,3-5,8-9,15-16H2,1-2H3,(H2,25,27,28,32)
InChIKeyWXJOINVFZRWGDS-UHFFFAOYSA-N
XLogP3.32
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate (CID 87281983) is ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1cc(CNc2ccccc2C(=O)N(OC)C2CCCC2)ccn1.
What is the InChIKey of ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate?
The InChIKey is WXJOINVFZRWGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5/c1-3-34-22(30)16-27-24(32)28-21-14-17(12-13-25-21)15-26-20-11-7-6-10-19(20)23(31)29(33-2)18-8-4-5-9-18/h6-7,10-14,18,26H,3-5,8-9,15-16H2,1-2H3,(H2,25,27,28,32).
What are the key properties of ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate?
ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate has a molecular weight of 469.54 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate is sourced from PubChem (CID 87281983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).