2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

C35H36N4O6 — CID 90667320

IUPAC2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C35H36N4O6/c1-23-7-6-8-24(2)34(23)39-35(44)38-28-14-11-25(12-15-28)19-32(41)37-29-16-17-30(45-22-33(42)43)27(20-29)13-18-31(40)36-21-26-9-4-3-5-10-26/h3-12,14-17,20H,13,18-19,21-22H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H2,38,39,44)
InChIKeyFDDWAICSXJMTQI-UHFFFAOYSA-N
MW608.70 g/mol
LogP5.84
Rot. Bonds13

About 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (PubChem CID 90667320) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
PubChem CID90667320
Molecular FormulaC35H36N4O6
Molecular Weight608.70 g/mol
Exact Mass608.26
IUPAC Name2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C35H36N4O6/c1-23-7-6-8-24(2)34(23)39-35(44)38-28-14-11-25(12-15-28)19-32(41)37-29-16-17-30(45-22-33(42)43)27(20-29)13-18-31(40)36-21-26-9-4-3-5-10-26/h3-12,14-17,20H,13,18-19,21-22H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H2,38,39,44)
InChIKeyFDDWAICSXJMTQI-UHFFFAOYSA-N
XLogP5.84
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 55.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (CID 90667320) is 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The InChIKey is FDDWAICSXJMTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-23-7-6-8-24(2)34(23)39-35(44)38-28-14-11-25(12-15-28)19-32(41)37-29-16-17-30(45-22-33(42)43)27(20-29)13-18-31(40)36-21-26-9-4-3-5-10-26/h3-12,14-17,20H,13,18-19,21-22H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H2,38,39,44).
What are the key properties of 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 608.70 g/mol, XLogP of 5.84, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 90667320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).