ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate

C27H30FN3O5 — CID 42773525

IUPACethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)C(C)C)cc1
InChIInChI=1S/C27H30FN3O5/c1-4-35-26(33)21-9-13-23(14-10-21)29-27(34)31(19(2)3)18-25(32)30(17-24-6-5-15-36-24)16-20-7-11-22(28)12-8-20/h5-15,19H,4,16-18H2,1-3H3,(H,29,34)
InChIKeyDUXFGLLUZRYRRN-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.07
Rot. Bonds10

About ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate

ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate (PubChem CID 42773525) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
PubChem CID42773525
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Nameethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)C(C)C)cc1
InChIInChI=1S/C27H30FN3O5/c1-4-35-26(33)21-9-13-23(14-10-21)29-27(34)31(19(2)3)18-25(32)30(17-24-6-5-15-36-24)16-20-7-11-22(28)12-8-20/h5-15,19H,4,16-18H2,1-3H3,(H,29,34)
InChIKeyDUXFGLLUZRYRRN-UHFFFAOYSA-N
XLogP5.07
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

2-[(2,6-dimethylphenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4278791
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4149991
2-[(2,4-difluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3586658
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 5169178
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 3433525
ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3291588
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4068535
N-benzyl-N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4189347
3-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 4068330
3-chloro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3355017
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propan-2-ylbenzamide
CID 3690061
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3556622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate (CID 42773525) is ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccco2)C(C)C)cc1.
What is the InChIKey of ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?
The InChIKey is DUXFGLLUZRYRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-4-35-26(33)21-9-13-23(14-10-21)29-27(34)31(19(2)3)18-25(32)30(17-24-6-5-15-36-24)16-20-7-11-22(28)12-8-20/h5-15,19H,4,16-18H2,1-3H3,(H,29,34).
What are the key properties of ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate?
ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate has a molecular weight of 495.55 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]benzoate is sourced from PubChem (CID 42773525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).