methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

C24H29F3N4O5 — CID 18518007

IUPACmethyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCNc1cc(C)ccn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O5/c1-16-9-11-29-20(12-16)28-10-4-3-8-21(32)30-15-22(33)31-19(14-23(34)35-2)17-6-5-7-18(13-17)36-24(25,26)27/h5-7,9,11-13,19H,3-4,8,10,14-15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)
InChIKeyUHXAGFJSCXINGY-UHFFFAOYSA-N
MW510.51 g/mol
LogP3.41
Rot. Bonds13

About methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 18518007) has the molecular formula C24H29F3N4O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
PubChem CID18518007
Molecular FormulaC24H29F3N4O5
Molecular Weight510.51 g/mol
Exact Mass510.21
IUPAC Namemethyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCNc1cc(C)ccn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H29F3N4O5/c1-16-9-11-29-20(12-16)28-10-4-3-8-21(32)30-15-22(33)31-19(14-23(34)35-2)17-6-5-7-18(13-17)36-24(25,26)27/h5-7,9,11-13,19H,3-4,8,10,14-15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33)
InChIKeyUHXAGFJSCXINGY-UHFFFAOYSA-N
XLogP3.41
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (CID 18518007) is methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCCNc1cc(C)ccn1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is UHXAGFJSCXINGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O5/c1-16-9-11-29-20(12-16)28-10-4-3-8-21(32)30-15-22(33)31-19(14-23(34)35-2)17-6-5-7-18(13-17)36-24(25,26)27/h5-7,9,11-13,19H,3-4,8,10,14-15H2,1-2H3,(H,28,29)(H,30,32)(H,31,33).
What are the key properties of methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 510.51 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 18518007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).