methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate

C26H26Cl2N4O4 — CID 59665399

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl2N4O4/c1-35-26(34)22(32-25(33)23-20(27)5-2-6-21(23)28)14-18-9-10-19(15-30-18)36-13-11-17-8-7-16-4-3-12-29-24(16)31-17/h2,5-10,15,22H,3-4,11-14H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyOZCCGIDHSWWQSA-QFIPXVFZSA-N
MW529.42 g/mol
LogP4.28
Rot. Bonds9

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate (PubChem CID 59665399) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate
PubChem CID59665399
Molecular FormulaC26H26Cl2N4O4
Molecular Weight529.42 g/mol
Exact Mass528.13
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H26Cl2N4O4/c1-35-26(34)22(32-25(33)23-20(27)5-2-6-21(23)28)14-18-9-10-19(15-30-18)36-13-11-17-8-7-16-4-3-12-29-24(16)31-17/h2,5-10,15,22H,3-4,11-14H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1
InChIKeyOZCCGIDHSWWQSA-QFIPXVFZSA-N
XLogP4.28
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate (CID 59665399) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate?
The InChIKey is OZCCGIDHSWWQSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-35-26(34)22(32-25(33)23-20(27)5-2-6-21(23)28)14-18-9-10-19(15-30-18)36-13-11-17-8-7-16-4-3-12-29-24(16)31-17/h2,5-10,15,22H,3-4,11-14H2,1H3,(H,29,31)(H,32,33)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate has a molecular weight of 529.42 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-2-pyridinyl]propanoate is sourced from PubChem (CID 59665399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).