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

C35H35N3O7 — CID 90667317

IUPAC2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H35N3O7/c1-23-7-6-8-24(2)34(23)38-35(43)37-28-14-11-25(12-15-28)19-31(39)36-29-16-17-30(44-22-32(40)41)27(20-29)13-18-33(42)45-21-26-9-4-3-5-10-26/h3-12,14-17,20H,13,18-19,21-22H2,1-2H3,(H,36,39)(H,40,41)(H2,37,38,43)
InChIKeyFVJXPPCGIRSYCR-UHFFFAOYSA-N
MW609.68 g/mol
LogP6.27
Rot. Bonds13

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

2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid (PubChem CID 90667317) has the molecular formula C35H35N3O7 and a molecular weight of 609.68 g/mol. Its IUPAC name is 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid
PubChem CID90667317
Molecular FormulaC35H35N3O7
Molecular Weight609.68 g/mol
Exact Mass609.25
IUPAC Name2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H35N3O7/c1-23-7-6-8-24(2)34(23)38-35(43)37-28-14-11-25(12-15-28)19-31(39)36-29-16-17-30(44-22-32(40)41)27(20-29)13-18-33(42)45-21-26-9-4-3-5-10-26/h3-12,14-17,20H,13,18-19,21-22H2,1-2H3,(H,36,39)(H,40,41)(H2,37,38,43)
InChIKeyFVJXPPCGIRSYCR-UHFFFAOYSA-N
XLogP6.27
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid (CID 90667317) is 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid?
The InChIKey is FVJXPPCGIRSYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O7/c1-23-7-6-8-24(2)34(23)38-35(43)37-28-14-11-25(12-15-28)19-31(39)36-29-16-17-30(44-22-32(40)41)27(20-29)13-18-33(42)45-21-26-9-4-3-5-10-26/h3-12,14-17,20H,13,18-19,21-22H2,1-2H3,(H,36,39)(H,40,41)(H2,37,38,43).
What are the key properties of 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid?
2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid has a molecular weight of 609.68 g/mol, XLogP of 6.27, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(3-oxo-3-phenylmethoxypropyl)phenoxy]acetic acid is sourced from PubChem (CID 90667317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).