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

C28H30N6O6 — CID 11757187

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H30N6O6/c35-24(33-20(11-25(36)37)18-6-8-22-23(10-18)40-15-39-22)14-34-21(16-3-4-16)13-31-27(28(34)38)30-12-19-7-5-17-2-1-9-29-26(17)32-19/h5-8,10,13,16,20H,1-4,9,11-12,14-15H2,(H,29,32)(H,30,31)(H,33,35)(H,36,37)/t20-/m0/s1
InChIKeyJDAGFAQRQYOYIN-FQEVSTJZSA-N
MW546.58 g/mol
LogP2.55
Rot. Bonds10

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

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid (PubChem CID 11757187) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid
PubChem CID11757187
Molecular FormulaC28H30N6O6
Molecular Weight546.58 g/mol
Exact Mass546.22
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H30N6O6/c35-24(33-20(11-25(36)37)18-6-8-22-23(10-18)40-15-39-22)14-34-21(16-3-4-16)13-31-27(28(34)38)30-12-19-7-5-17-2-1-9-29-26(17)32-19/h5-8,10,13,16,20H,1-4,9,11-12,14-15H2,(H,29,32)(H,30,31)(H,33,35)(H,36,37)/t20-/m0/s1
InChIKeyJDAGFAQRQYOYIN-FQEVSTJZSA-N
XLogP2.55
TPSA156.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

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-(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-Benzo[1,3]dioxol-5-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 10028701
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
3-(4-Ethoxy-3-fluoro-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 10346321
(5S,6R,7R)-7-{2-[(Acetyl-methyl-amino)-methyl]-4-methoxy-phenyl}-5-benzo[1,3]dioxol-5-yl-2-isopropylamino-6,7-dihydro-5H-[1]pyrindine-6-carboxylic acid
CID 44284266
(S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetylamino)-3-(2,3-dihydro-benzofuran-6-yl)-propionic acid
CID 44296408
(S)-3-(2-{5-Chloro-6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetylamino)-3-(2,3-dihydro-benzofuran-6-yl)-propionic acid
CID 44296851
3-Benzo[1,3]dioxol-5-yl-5-{1-[4-(pyridin-2-ylamino)-butyryl]-piperidin-4-yl}-pentanoic acid
CID 10027594
3-(1,3-Benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 10096654
3-(1,3-Benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 10273975
3-(1,3-Benzodioxol-5-yl)-5-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]pentanoic acid
CID 10322871

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid (CID 11757187) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is JDAGFAQRQYOYIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30N6O6/c35-24(33-20(11-25(36)37)18-6-8-22-23(10-18)40-15-39-22)14-34-21(16-3-4-16)13-31-27(28(34)38)30-12-19-7-5-17-2-1-9-29-26(17)32-19/h5-8,10,13,16,20H,1-4,9,11-12,14-15H2,(H,29,32)(H,30,31)(H,33,35)(H,36,37)/t20-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 546.58 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-[6-cyclopropyl-2-oxo-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)pyrazin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 11757187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).