(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

C47H62Cl2F2N8O4 — CID 158784224

About (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate

(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (PubChem CID 158784224) has the molecular formula C47H62Cl2F2N8O4 and a molecular weight of 911.97 g/mol. Its IUPAC name is (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

Molecular Properties

• Compound Name: (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• PubChem CID: 158784224
• Molecular Formula: C47H62Cl2F2N8O4
• Molecular Weight: 911.97 g/mol
• Exact Mass: 910.42
• IUPAC Name: (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
• SMILES: CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cccc(F)c1Cl)C(=O)O.COC(=O)[C@H](CCN(C)CCCCc1ccc2c(n1)NCCC2)Nc1cccc(F)c1Cl
• InChI: InChI=1S/C24H32ClFN4O2.C23H30ClFN4O2/c1-30(15-4-3-8-18-12-11-17-7-6-14-27-23(17)28-18)16-13-21(24(31)32-2)29-20-10-5-9-19(26)22(20)25;1-29(14-3-2-7-17-11-10-16-6-5-13-26-22(16)27-17)15-12-20(23(30)31)28-19-9-4-8-18(25)21(19)24/h5,9-12,21,29H,3-4,6-8,13-16H2,1-2H3,(H,27,28);4,8-11,20,28H,2-3,5-7,12-15H2,1H3,(H,26,27)(H,30,31)/t21-;20-/m00/s1
• InChIKey: IRLUWMWAVAZTKH-UQMKSMMSSA-N
• XLogP: 8.97
• TPSA: 143.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.97
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The IUPAC name of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate (CID 158784224) is (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate.

What is the SMILES notation for (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The canonical SMILES for (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cccc(F)c1Cl)C(=O)O.COC(=O)[C@H](CCN(C)CCCCc1ccc2c(n1)NCCC2)Nc1cccc(F)c1Cl.

What is the InChIKey of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

The InChIKey is IRLUWMWAVAZTKH-UQMKSMMSSA-N. The full InChI is InChI=1S/C24H32ClFN4O2.C23H30ClFN4O2/c1-30(15-4-3-8-18-12-11-17-7-6-14-27-23(17)28-18)16-13-21(24(31)32-2)29-20-10-5-9-19(26)22(20)25;1-29(14-3-2-7-17-11-10-16-6-5-13-26-22(16)27-17)15-12-20(23(30)31)28-19-9-4-8-18(25)21(19)24/h5,9-12,21,29H,3-4,6-8,13-16H2,1-2H3,(H,27,28);4,8-11,20,28H,2-3,5-7,12-15H2,1H3,(H,26,27)(H,30,31)/t21-;20-/m00/s1.

What are the key properties of (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate?

(2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate has a molecular weight of 911.97 g/mol, XLogP of 8.97, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid;methyl (2S)-2-(2-chloro-3-fluoroanilino)-4-[methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate is sourced from PubChem (CID 158784224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).