(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid

C26H30N4O6 — CID 10028701

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O6/c31-23(29-20(13-24(32)33)18-5-8-21-22(12-18)36-15-35-21)14-30-11-9-17(26(30)34)4-7-19-6-3-16-2-1-10-27-25(16)28-19/h3,5-6,8,12,17,20H,1-2,4,7,9-11,13-15H2,(H,27,28)(H,29,31)(H,32,33)/t17-,20-/m0/s1
InChIKeyOAUKXLIBIFPGBT-PXNSSMCTSA-N
MW494.55 g/mol
LogP2.28
Rot. Bonds9

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 10028701) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
PubChem CID10028701
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O6/c31-23(29-20(13-24(32)33)18-5-8-21-22(12-18)36-15-35-21)14-30-11-9-17(26(30)34)4-7-19-6-3-16-2-1-10-27-25(16)28-19/h3,5-6,8,12,17,20H,1-2,4,7,9-11,13-15H2,(H,27,28)(H,29,31)(H,32,33)/t17-,20-/m0/s1
InChIKeyOAUKXLIBIFPGBT-PXNSSMCTSA-N
XLogP2.28
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 9825687
(S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{(S)-2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-propionic acid
CID 9846547
3-(2,3-Dihydro-benzofuran-6-yl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 9891835
(S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid
CID 10182400
(S)-3-(2,3-Dihydro-benzofuran-6-yl)-3-{(R)-2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-pyrrolidin-1-yl}-propionic acid
CID 10343706
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10367832
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-(carboxymethyl)-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10368999
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)-1H-pyrazol-3-yl)butanoic acid
CID 10412117
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 10433896
(S)-3-(3-Fluoro-4-methoxy-phenyl)-3-{2-oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-propionic acid
CID 11134241
3-(3-Fluoro-4-methoxy-phenyl)-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10255345
(5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-7-(2-hydroxymethyl-4-methoxy-phenyl)-2-isopropylamino-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 10344914

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid (CID 10028701) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is OAUKXLIBIFPGBT-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H30N4O6/c31-23(29-20(13-24(32)33)18-5-8-21-22(12-18)36-15-35-21)14-30-11-9-17(26(30)34)4-7-19-6-3-16-2-1-10-27-25(16)28-19/h3,5-6,8,12,17,20H,1-2,4,7,9-11,13-15H2,(H,27,28)(H,29,31)(H,32,33)/t17-,20-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 494.55 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10028701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).