2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid

C31H30N4O4 — CID 68953320

IUPAC2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C#N)cc(C)c1C(=O)NC(Cc1ccc(-c2ccc(CNc3cc(C)ccn3)o2)cc1)C(=O)O
InChIInChI=1S/C31H30N4O4/c1-4-23-15-22(17-32)14-20(3)29(23)30(36)35-26(31(37)38)16-21-5-7-24(8-6-21)27-10-9-25(39-27)18-34-28-13-19(2)11-12-33-28/h5-15,26H,4,16,18H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyPEZXIDNZPFIQNE-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.43
Rot. Bonds10

About 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid

2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid (PubChem CID 68953320) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
PubChem CID68953320
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid
SMILESCCc1cc(C#N)cc(C)c1C(=O)NC(Cc1ccc(-c2ccc(CNc3cc(C)ccn3)o2)cc1)C(=O)O
InChIInChI=1S/C31H30N4O4/c1-4-23-15-22(17-32)14-20(3)29(23)30(36)35-26(31(37)38)16-21-5-7-24(8-6-21)27-10-9-25(39-27)18-34-28-13-19(2)11-12-33-28/h5-15,26H,4,16,18H2,1-3H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyPEZXIDNZPFIQNE-UHFFFAOYSA-N
XLogP5.43
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid (CID 68953320) is 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid is CCc1cc(C#N)cc(C)c1C(=O)NC(Cc1ccc(-c2ccc(CNc3cc(C)ccn3)o2)cc1)C(=O)O.
What is the InChIKey of 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
The InChIKey is PEZXIDNZPFIQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-4-23-15-22(17-32)14-20(3)29(23)30(36)35-26(31(37)38)16-21-5-7-24(8-6-21)27-10-9-25(39-27)18-34-28-13-19(2)11-12-33-28/h5-15,26H,4,16,18H2,1-3H3,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid?
2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid has a molecular weight of 522.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-ethyl-6-methylbenzoyl)amino]-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]furan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 68953320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).