3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

C30H33FN4O6 — CID 54346728

IUPAC3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)C(C)c2ccc(F)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H33FN4O6/c1-19-6-4-5-7-24(19)33-30(40)34-25-13-8-21(16-26(25)41-3)17-27(36)32-18-28(37)35(15-14-29(38)39)20(2)22-9-11-23(31)12-10-22/h4-13,16,20H,14-15,17-18H2,1-3H3,(H,32,36)(H,38,39)(H2,33,34,40)
InChIKeyUCUSBXFVGHYNIU-UHFFFAOYSA-N
MW564.61 g/mol
LogP4.51
Rot. Bonds12

About 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 54346728) has the molecular formula C30H33FN4O6 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
PubChem CID54346728
Molecular FormulaC30H33FN4O6
Molecular Weight564.61 g/mol
Exact Mass564.24
IUPAC Name3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)C(C)c2ccc(F)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C30H33FN4O6/c1-19-6-4-5-7-24(19)33-30(40)34-25-13-8-21(16-26(25)41-3)17-27(36)32-18-28(37)35(15-14-29(38)39)20(2)22-9-11-23(31)12-10-22/h4-13,16,20H,14-15,17-18H2,1-3H3,(H,32,36)(H,38,39)(H2,33,34,40)
InChIKeyUCUSBXFVGHYNIU-UHFFFAOYSA-N
XLogP4.51
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (CID 54346728) is 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)C(C)c2ccc(F)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
The InChIKey is UCUSBXFVGHYNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O6/c1-19-6-4-5-7-24(19)33-30(40)34-25-13-8-21(16-26(25)41-3)17-27(36)32-18-28(37)35(15-14-29(38)39)20(2)22-9-11-23(31)12-10-22/h4-13,16,20H,14-15,17-18H2,1-3H3,(H,32,36)(H,38,39)(H2,33,34,40).
What are the key properties of 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 564.61 g/mol, XLogP of 4.51, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 54346728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).