(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

C53H50Cl4N8O8 — CID 161460193

About (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

(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 (PubChem CID 161460193) has the molecular formula C53H50Cl4N8O8 and a molecular weight of 1068.84 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 161460193
• Molecular Formula: C53H50Cl4N8O8
• Molecular Weight: 1068.84 g/mol
• Exact Mass: 1066.25
• IUPAC Name: (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
• SMILES: COC(=O)[C@H](Cc1ccc(C(=O)NCc2cnc3c(c2)CCCN3)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(NCc1cnc2c(c1)CCCN2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
• InChI: InChI=1S/C27H26Cl2N4O4.C26H24Cl2N4O4/c1-37-27(36)22(33-26(35)23-20(28)5-2-6-21(23)29)13-16-7-9-18(10-8-16)25(34)32-15-17-12-19-4-3-11-30-24(19)31-14-17;27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)12-15-6-8-17(9-7-15)24(33)31-14-16-11-18-3-2-10-29-23(18)30-13-16/h2,5-10,12,14,22H,3-4,11,13,15H2,1H3,(H,30,31)(H,32,34)(H,33,35);1,4-9,11,13,21H,2-3,10,12,14H2,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-;21-/m00/s1
• InChIKey: WBRSDAXIUIPGOU-RANJIIOLSA-N
• XLogP: 8.29
• TPSA: 229.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.84
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COC(=O)[C@H](Cc1ccc(C(=O)NCc2cnc3c(c2)CCCN3)cc1)NC(=O)c1c(Cl)cccc1Cl.O=C(NCc1cnc2c(c1)CCCN2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.

What is the InChIKey of (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?

The InChIKey is WBRSDAXIUIPGOU-RANJIIOLSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4.C26H24Cl2N4O4/c1-37-27(36)22(33-26(35)23-20(28)5-2-6-21(23)29)13-16-7-9-18(10-8-16)25(34)32-15-17-12-19-4-3-11-30-24(19)31-14-17;27-19-4-1-5-20(28)22(19)25(34)32-21(26(35)36)12-15-6-8-17(9-7-15)24(33)31-14-16-11-18-3-2-10-29-23(18)30-13-16/h2,5-10,12,14,22H,3-4,11,13,15H2,1H3,(H,30,31)(H,32,34)(H,33,35);1,4-9,11,13,21H,2-3,10,12,14H2,(H,29,30)(H,31,33)(H,32,34)(H,35,36)/t22-;21-/m00/s1.

What are the key properties of (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?

(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 has a molecular weight of 1068.84 g/mol, XLogP of 8.29, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 161460193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).