(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid

C25H24Cl2N4O4 — CID 25026933

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2N4O4/c26-19-13-28-14-20(27)22(19)24(32)31-21(25(33)34)12-15-3-7-18(8-4-15)35-11-9-17-6-5-16-2-1-10-29-23(16)30-17/h3-8,13-14,21H,1-2,9-12H2,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyOUBMACRBZXEFKD-NRFANRHFSA-N
MW515.40 g/mol
LogP4.19
Rot. Bonds9

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (PubChem CID 25026933) has the molecular formula C25H24Cl2N4O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
PubChem CID25026933
Molecular FormulaC25H24Cl2N4O4
Molecular Weight515.40 g/mol
Exact Mass514.12
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2N4O4/c26-19-13-28-14-20(27)22(19)24(32)31-21(25(33)34)12-15-3-7-18(8-4-15)35-11-9-17-6-5-16-2-1-10-29-23(16)30-17/h3-8,13-14,21H,1-2,9-12H2,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyOUBMACRBZXEFKD-NRFANRHFSA-N
XLogP4.19
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid (CID 25026933) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is OUBMACRBZXEFKD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4/c26-19-13-28-14-20(27)22(19)24(32)31-21(25(33)34)12-15-3-7-18(8-4-15)35-11-9-17-6-5-16-2-1-10-29-23(16)30-17/h3-8,13-14,21H,1-2,9-12H2,(H,29,30)(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 515.40 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25026933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).