2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid

C33H40FN5O6 — CID 20737975

IUPAC2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N(CCOc2ccc(F)cc2)CCN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C33H40FN5O6/c1-24-5-3-4-6-28(24)35-33(43)36-29-12-7-25(21-30(29)44-2)22-31(40)39(19-20-45-27-10-8-26(34)9-11-27)18-17-37-13-15-38(16-14-37)23-32(41)42/h3-12,21H,13-20,22-23H2,1-2H3,(H,41,42)(H2,35,36,43)
InChIKeyQBDFMFQEWFHJOY-UHFFFAOYSA-N
MW621.71 g/mol
LogP3.94
Rot. Bonds14

About 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid

2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid (PubChem CID 20737975) has the molecular formula C33H40FN5O6 and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid
PubChem CID20737975
Molecular FormulaC33H40FN5O6
Molecular Weight621.71 g/mol
Exact Mass621.30
IUPAC Name2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N(CCOc2ccc(F)cc2)CCN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C33H40FN5O6/c1-24-5-3-4-6-28(24)35-33(43)36-29-12-7-25(21-30(29)44-2)22-31(40)39(19-20-45-27-10-8-26(34)9-11-27)18-17-37-13-15-38(16-14-37)23-32(41)42/h3-12,21H,13-20,22-23H2,1-2H3,(H,41,42)(H2,35,36,43)
InChIKeyQBDFMFQEWFHJOY-UHFFFAOYSA-N
XLogP3.94
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid (CID 20737975) is 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N(CCOc2ccc(F)cc2)CCN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid?
The InChIKey is QBDFMFQEWFHJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O6/c1-24-5-3-4-6-28(24)35-33(43)36-29-12-7-25(21-30(29)44-2)22-31(40)39(19-20-45-27-10-8-26(34)9-11-27)18-17-37-13-15-38(16-14-37)23-32(41)42/h3-12,21H,13-20,22-23H2,1-2H3,(H,41,42)(H2,35,36,43).
What are the key properties of 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid?
2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 621.71 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(4-fluorophenoxy)ethyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 20737975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).