methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate

C28H29Cl2N3O4 — CID 59665449

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2cc(C)c3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4/c1-17-15-19(32-26-21(17)5-4-13-31-26)12-14-37-20-10-8-18(9-11-20)16-24(28(35)36-2)33-27(34)25-22(29)6-3-7-23(25)30/h3,6-11,15,24H,4-5,12-14,16H2,1-2H3,(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyJCPZESOHIOGEFR-DEOSSOPVSA-N
MW542.46 g/mol
LogP5.19
Rot. Bonds9

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate (PubChem CID 59665449) has the molecular formula C28H29Cl2N3O4 and a molecular weight of 542.46 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate
PubChem CID59665449
Molecular FormulaC28H29Cl2N3O4
Molecular Weight542.46 g/mol
Exact Mass541.15
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2cc(C)c3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4/c1-17-15-19(32-26-21(17)5-4-13-31-26)12-14-37-20-10-8-18(9-11-20)16-24(28(35)36-2)33-27(34)25-22(29)6-3-7-23(25)30/h3,6-11,15,24H,4-5,12-14,16H2,1-2H3,(H,31,32)(H,33,34)/t24-/m0/s1
InChIKeyJCPZESOHIOGEFR-DEOSSOPVSA-N
XLogP5.19
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
CID 59665307
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
CID 59665357
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoic acid;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-ylmethylcarbamoyl)phenyl]propanoate
CID 161460193
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
CID 42632602
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]phenyl]propanoic acid
CID 70694228
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665468
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoic acid
CID 59665465
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
CID 68900930
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate (CID 59665449) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCc2cc(C)c3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate?
The InChIKey is JCPZESOHIOGEFR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-17-15-19(32-26-21(17)5-4-13-31-26)12-14-37-20-10-8-18(9-11-20)16-24(28(35)36-2)33-27(34)25-22(29)6-3-7-23(25)30/h3,6-11,15,24H,4-5,12-14,16H2,1-2H3,(H,31,32)(H,33,34)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate has a molecular weight of 542.46 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 59665449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).