3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid

C25H25F2N5O6 — CID 20755214

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H25F2N5O6/c26-25(27)37-19-6-5-14(9-20(19)38-25)18(12-22(34)35)31-23(36)15-10-21(33)32(13-15)17-4-1-3-16(11-17)30-24-28-7-2-8-29-24/h1,3-6,9,11,15,18H,2,7-8,10,12-13H2,(H,31,36)(H,34,35)(H2,28,29,30)
InChIKeyKURZNUCLMQLXCU-UHFFFAOYSA-N
MW529.50 g/mol
LogP2.45
Rot. Bonds7

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 20755214) has the molecular formula C25H25F2N5O6 and a molecular weight of 529.50 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID20755214
Molecular FormulaC25H25F2N5O6
Molecular Weight529.50 g/mol
Exact Mass529.18
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C25H25F2N5O6/c26-25(27)37-19-6-5-14(9-20(19)38-25)18(12-22(34)35)31-23(36)15-10-21(33)32(13-15)17-4-1-3-16(11-17)30-24-28-7-2-8-29-24/h1,3-6,9,11,15,18H,2,7-8,10,12-13H2,(H,31,36)(H,34,35)(H2,28,29,30)
InChIKeyKURZNUCLMQLXCU-UHFFFAOYSA-N
XLogP2.45
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-(3-fluorophenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 22591850
3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591797
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591846
3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591821
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 55908904
methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995448
3-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 22608360
3-[[1-[3-(benzylcarbamoylamino)-4-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591835
3-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108791269
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 10167402
(3R)-5-oxo-1-phenyl-N-[(1R)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 26365378

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid (CID 20755214) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is KURZNUCLMQLXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O6/c26-25(27)37-19-6-5-14(9-20(19)38-25)18(12-22(34)35)31-23(36)15-10-21(33)32(13-15)17-4-1-3-16(11-17)30-24-28-7-2-8-29-24/h1,3-6,9,11,15,18H,2,7-8,10,12-13H2,(H,31,36)(H,34,35)(H2,28,29,30).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 529.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20755214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).