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

C29H31Cl2N3O4 — CID 59665307

About 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

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 (PubChem CID 59665307) has the molecular formula C29H31Cl2N3O4 and a molecular weight of 556.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59665307
• Molecular Formula: C29H31Cl2N3O4
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.17
• IUPAC Name: 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
• SMILES: COC(=O)[C@H](Cc1ccc(OCC(C)(C)c2ccc3c(n2)NCCC3)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C29H31Cl2N3O4/c1-29(2,24-14-11-19-6-5-15-32-26(19)34-24)17-38-20-12-9-18(10-13-20)16-23(28(36)37-3)33-27(35)25-21(30)7-4-8-22(25)31/h4,7-14,23H,5-6,15-17H2,1-3H3,(H,32,34)(H,33,35)/t23-/m0/s1
• InChIKey: JFQYJJONVPOMSK-QHCPKHFHSA-N
• XLogP: 5.62
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)[C@H](Cc1ccc(OCC(C)(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-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate?

The InChIKey is JFQYJJONVPOMSK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31Cl2N3O4/c1-29(2,24-14-11-19-6-5-15-32-26(19)34-24)17-38-20-12-9-18(10-13-20)16-23(28(36)37-3)33-27(35)25-21(30)7-4-8-22(25)31/h4,7-14,23H,5-6,15-17H2,1-3H3,(H,32,34)(H,33,35)/t23-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 556.49 g/mol, XLogP of 5.62, 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-methyl-2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]phenyl]propanoate is sourced from PubChem (CID 59665307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).