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

C25H26FN5O6 — CID 10097881

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cc(NC3=NCCCN3)ccc2F)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26FN5O6/c26-17-4-3-16(29-25-27-6-1-7-28-25)10-19(17)31-12-15(9-22(31)32)24(35)30-18(11-23(33)34)14-2-5-20-21(8-14)37-13-36-20/h2-5,8,10,15,18H,1,6-7,9,11-13H2,(H,30,35)(H,33,34)(H2,27,28,29)
InChIKeyCPOXHOJHCZSECN-UHFFFAOYSA-N
MW511.51 g/mol
LogP2.00
Rot. Bonds7

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

3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 10097881) has the molecular formula C25H26FN5O6 and a molecular weight of 511.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID10097881
Molecular FormulaC25H26FN5O6
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cc(NC3=NCCCN3)ccc2F)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26FN5O6/c26-17-4-3-16(29-25-27-6-1-7-28-25)10-19(17)31-12-15(9-22(31)32)24(35)30-18(11-23(33)34)14-2-5-20-21(8-14)37-13-36-20/h2-5,8,10,15,18H,1,6-7,9,11-13H2,(H,30,35)(H,33,34)(H2,27,28,29)
InChIKeyCPOXHOJHCZSECN-UHFFFAOYSA-N
XLogP2.00
TPSA141.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-3-({5-oxo-1-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-phenyl]-pyrrolidine-3-carbonyl}-amino)-propionic acid
CID 10480848
3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid
CID 11975697
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 44330015
3-Benzo[1,3]dioxol-5-yl-3-[3-(4-carbamimidoyl-phenylcarbamoyl)-propionylamino]-propionic acid
CID 9888685
(S)-3-Benzo[1,3]dioxol-5-yl-3-[3-(4-carbamimidoyl-phenylcarbamoyl)-propionylamino]-propionic acid
CID 44316450
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide
CID 5014184
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-(4-methoxy-phenylcarbamoyl)-pyrrolidine-3-carboxylic acid
CID 10624915
(3R)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 44330086
3-Benzo[1,3]dioxol-5-yl-3-({1-[3-(3-benzyl-ureido)-phenyl]-5-oxo-pyrrolidine-3-carbonyl}-amino)-propionic acid
CID 44330191
(S)-3-Benzo[1,3]dioxol-5-yl-3-{(S)-4-methyl-2-[4-(3-o-tolyl-ureido)-benzylamino]-pentanoylamino}-propionic acid
CID 44370788
3-(1,3-Benzodioxol-5-yl)-3-[[1-[3-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 44395023
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-1-phenylcarbamoyl-pyrrolidine-3-carboxylic acid
CID 10813822

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 10097881) is 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cc(NC3=NCCCN3)ccc2F)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is CPOXHOJHCZSECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O6/c26-17-4-3-16(29-25-27-6-1-7-28-25)10-19(17)31-12-15(9-22(31)32)24(35)30-18(11-23(33)34)14-2-5-20-21(8-14)37-13-36-20/h2-5,8,10,15,18H,1,6-7,9,11-13H2,(H,30,35)(H,33,34)(H2,27,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 511.51 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[1-[2-fluoro-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 10097881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).