(3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid

C25H31N5O4 — CID 10412184

IUPAC(3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIInChI=1S/C25H31N5O4/c31-22(29-21(14-23(32)33)19-5-1-11-26-15-19)16-30-13-3-6-18(25(30)34)8-10-20-9-7-17-4-2-12-27-24(17)28-20/h1,5,7,9,11,15,18,21H,2-4,6,8,10,12-14,16H2,(H,27,28)(H,29,31)(H,32,33)/t18?,21-/m0/s1
InChIKeyRYILTXKXDOUWET-ZYZRXSCRSA-N
MW465.55 g/mol
LogP2.34
Rot. Bonds9

About (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid

(3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 10412184) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID10412184
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Name(3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIInChI=1S/C25H31N5O4/c31-22(29-21(14-23(32)33)19-5-1-11-26-15-19)16-30-13-3-6-18(25(30)34)8-10-20-9-7-17-4-2-12-27-24(17)28-20/h1,5,7,9,11,15,18,21H,2-4,6,8,10,12-14,16H2,(H,27,28)(H,29,31)(H,32,33)/t18?,21-/m0/s1
InChIKeyRYILTXKXDOUWET-ZYZRXSCRSA-N
XLogP2.34
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid (CID 10412184) is (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)C[C@H](NC(=O)CN1CCCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1.
What is the InChIKey of (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is RYILTXKXDOUWET-ZYZRXSCRSA-N. The full InChI is InChI=1S/C25H31N5O4/c31-22(29-21(14-23(32)33)19-5-1-11-26-15-19)16-30-13-3-6-18(25(30)34)8-10-20-9-7-17-4-2-12-27-24(17)28-20/h1,5,7,9,11,15,18,21H,2-4,6,8,10,12-14,16H2,(H,27,28)(H,29,31)(H,32,33)/t18?,21-/m0/s1.
What are the key properties of (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid?
(3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 465.55 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10412184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).