ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate

C22H32FN3O3 — CID 70940522

IUPACethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(F)c(NCC2CC2)cc1NC1CCCC1
InChIInChI=1S/C22H32FN3O3/c1-2-29-21(27)8-5-11-24-22(28)17-12-18(23)20(25-14-15-9-10-15)13-19(17)26-16-6-3-4-7-16/h12-13,15-16,25-26H,2-11,14H2,1H3,(H,24,28)
InChIKeyCGSLEXCKFRBXRD-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.08
Rot. Bonds11

About ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate

ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate (PubChem CID 70940522) has the molecular formula C22H32FN3O3 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate
PubChem CID70940522
Molecular FormulaC22H32FN3O3
Molecular Weight405.51 g/mol
Exact Mass405.24
IUPAC Nameethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc(F)c(NCC2CC2)cc1NC1CCCC1
InChIInChI=1S/C22H32FN3O3/c1-2-29-21(27)8-5-11-24-22(28)17-12-18(23)20(25-14-15-9-10-15)13-19(17)26-16-6-3-4-7-16/h12-13,15-16,25-26H,2-11,14H2,1H3,(H,24,28)
InChIKeyCGSLEXCKFRBXRD-UHFFFAOYSA-N
XLogP4.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate with MolForge

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Related Compounds

4-[[2-amino-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoic acid
CID 89119380
4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid
CID 70940471
N-(3-amino-5-hydroxy-3-methyl-2-oxopentyl)-4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzamide
CID 70940511
2-[[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]methyl]prop-2-enoic acid
CID 89119398
ethyl 4-[(2,4,6-trifluorobenzoyl)amino]butanoate
CID 65100634
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
CID 80979995
4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluoro-N-[[(2S)-5-oxooxolan-2-yl]methyl]benzamide
CID 70940427
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-(cyclopentylcarbamothioylamino)butanoate
CID 116508955

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate (CID 70940522) is ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1cc(F)c(NCC2CC2)cc1NC1CCCC1.
What is the InChIKey of ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate?
The InChIKey is CGSLEXCKFRBXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O3/c1-2-29-21(27)8-5-11-24-22(28)17-12-18(23)20(25-14-15-9-10-15)13-19(17)26-16-6-3-4-7-16/h12-13,15-16,25-26H,2-11,14H2,1H3,(H,24,28).
What are the key properties of ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate?
ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate has a molecular weight of 405.51 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(cyclopentylamino)-4-(cyclopropylmethylamino)-5-fluorobenzoyl]amino]butanoate is sourced from PubChem (CID 70940522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).