3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid

C28H29F3N4O4 — CID 11489616

IUPAC3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCN(C(=O)CN)C3(C(=O)O)CCN(C/C=C/c4cc(F)ccc4F)C3)c2c1
InChIInChI=1S/C28H29F3N4O4/c1-39-20-5-7-25-22(14-20)21(24(31)16-33-25)8-11-35(26(36)15-32)28(27(37)38)9-12-34(17-28)10-2-3-18-13-19(29)4-6-23(18)30/h2-7,13-14,16H,8-12,15,17,32H2,1H3,(H,37,38)/b3-2+
InChIKeyUJJVCWVIPBGCEJ-NSCUHMNNSA-N
MW542.56 g/mol
LogP3.23
Rot. Bonds10

About 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid

3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 11489616) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID11489616
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCN(C(=O)CN)C3(C(=O)O)CCN(C/C=C/c4cc(F)ccc4F)C3)c2c1
InChIInChI=1S/C28H29F3N4O4/c1-39-20-5-7-25-22(14-20)21(24(31)16-33-25)8-11-35(26(36)15-32)28(27(37)38)9-12-34(17-28)10-2-3-18-13-19(29)4-6-23(18)30/h2-7,13-14,16H,8-12,15,17,32H2,1H3,(H,37,38)/b3-2+
InChIKeyUJJVCWVIPBGCEJ-NSCUHMNNSA-N
XLogP3.23
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid (CID 11489616) is 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid is COc1ccc2ncc(F)c(CCN(C(=O)CN)C3(C(=O)O)CCN(C/C=C/c4cc(F)ccc4F)C3)c2c1.
What is the InChIKey of 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UJJVCWVIPBGCEJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-39-20-5-7-25-22(14-20)21(24(31)16-33-25)8-11-35(26(36)15-32)28(27(37)38)9-12-34(17-28)10-2-3-18-13-19(29)4-6-23(18)30/h2-7,13-14,16H,8-12,15,17,32H2,1H3,(H,37,38)/b3-2+.
What are the key properties of 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid?
3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 542.56 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoacetyl)-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]amino]-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11489616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).