methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate

C28H31FN4O4 — CID 18518073

IUPACmethyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C28H31FN4O4/c1-37-28(36)18-24(21-14-12-20(13-15-21)22-8-2-3-9-23(22)29)33-27(35)19-32-26(34)11-5-7-17-31-25-10-4-6-16-30-25/h2-4,6,8-10,12-16,24H,5,7,11,17-19H2,1H3,(H,30,31)(H,32,34)(H,33,35)
InChIKeyJLXPUHFLGCOPAV-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.01
Rot. Bonds13

About methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate

methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (PubChem CID 18518073) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
PubChem CID18518073
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Namemethyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C28H31FN4O4/c1-37-28(36)18-24(21-14-12-20(13-15-21)22-8-2-3-9-23(22)29)33-27(35)19-32-26(34)11-5-7-17-31-25-10-4-6-16-30-25/h2-4,6,8-10,12-16,24H,5,7,11,17-19H2,1H3,(H,30,31)(H,32,34)(H,33,35)
InChIKeyJLXPUHFLGCOPAV-UHFFFAOYSA-N
XLogP4.01
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 70012267
CID 70012267
sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70011858
CID 70011853
CID 70011853
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
methyl 3-(4-chloro-3-nitrophenyl)-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 18518130
ethane;ethyl 3-[4-(1H-indol-7-yl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 142101398
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138
methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
CID 159855902
(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 177248459
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[4-(pyridin-2-ylamino)butylcarbamoylamino]acetyl]amino]propanoate
CID 87900654

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (CID 18518073) is methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The InChIKey is JLXPUHFLGCOPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-37-28(36)18-24(21-14-12-20(13-15-21)22-8-2-3-9-23(22)29)33-27(35)19-32-26(34)11-5-7-17-31-25-10-4-6-16-30-25/h2-4,6,8-10,12-16,24H,5,7,11,17-19H2,1H3,(H,30,31)(H,32,34)(H,33,35).
What are the key properties of methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate has a molecular weight of 506.58 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18518073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).