3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

C31H30N4O6 — CID 23647664

IUPAC3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1NC(C)=O
InChIInChI=1S/C31H30N4O6/c1-20(36)32-25-7-3-4-8-26(25)33-31(40)34-27-15-14-23(18-28(27)41-2)24-6-5-17-35(30(24)39)19-22-11-9-21(10-12-22)13-16-29(37)38/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,40)
InChIKeyYEJVFAXMJIJZFP-UHFFFAOYSA-N
MW554.60 g/mol
LogP5.19
Rot. Bonds10

About 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 23647664) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID23647664
Molecular FormulaC31H30N4O6
Molecular Weight554.60 g/mol
Exact Mass554.22
IUPAC Name3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1NC(C)=O
InChIInChI=1S/C31H30N4O6/c1-20(36)32-25-7-3-4-8-26(25)33-31(40)34-27-15-14-23(18-28(27)41-2)24-6-5-17-35(30(24)39)19-22-11-9-21(10-12-22)13-16-29(37)38/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,40)
InChIKeyYEJVFAXMJIJZFP-UHFFFAOYSA-N
XLogP5.19
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 23647664) is 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1NC(C)=O.
What is the InChIKey of 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is YEJVFAXMJIJZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-20(36)32-25-7-3-4-8-26(25)33-31(40)34-27-15-14-23(18-28(27)41-2)24-6-5-17-35(30(24)39)19-22-11-9-21(10-12-22)13-16-29(37)38/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,40).
What are the key properties of 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 554.60 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-[(2-acetamidophenyl)carbamoylamino]-3-methoxyphenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).