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

C28H29Cl2N3O4 — CID 59665316

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC(C)c2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4/c1-17(23-13-10-19-5-4-14-31-26(19)32-23)16-37-20-11-8-18(9-12-20)15-24(28(35)36-2)33-27(34)25-21(29)6-3-7-22(25)30/h3,6-13,17,24H,4-5,14-16H2,1-2H3,(H,31,32)(H,33,34)/t17?,24-/m0/s1
InChIKeyVATXFZFXXDWKFB-UCSBTNPJSA-N
MW542.46 g/mol
LogP5.44
Rot. Bonds9

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

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate (PubChem CID 59665316) 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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
PubChem CID59665316
Molecular FormulaC28H29Cl2N3O4
Molecular Weight542.46 g/mol
Exact Mass541.15
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCC(C)c2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H29Cl2N3O4/c1-17(23-13-10-19-5-4-14-31-26(19)32-23)16-37-20-11-8-18(9-12-20)15-24(28(35)36-2)33-27(34)25-21(29)6-3-7-22(25)30/h3,6-13,17,24H,4-5,14-16H2,1-2H3,(H,31,32)(H,33,34)/t17?,24-/m0/s1
InChIKeyVATXFZFXXDWKFB-UCSBTNPJSA-N
XLogP5.44
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 ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate (CID 59665316) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCC(C)c2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
The InChIKey is VATXFZFXXDWKFB-UCSBTNPJSA-N. The full InChI is InChI=1S/C28H29Cl2N3O4/c1-17(23-13-10-19-5-4-14-31-26(19)32-23)16-37-20-11-8-18(9-12-20)15-24(28(35)36-2)33-27(34)25-21(29)6-3-7-22(25)30/h3,6-13,17,24H,4-5,14-16H2,1-2H3,(H,31,32)(H,33,34)/t17?,24-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate has a molecular weight of 542.46 g/mol, XLogP of 5.44, 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-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate is sourced from PubChem (CID 59665316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).