(3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid

C31H33FN4O4 — CID 10007574

About (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid

(3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 10007574) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
• PubChem CID: 10007574
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1
• InChI: InChI=1S/C31H33FN4O4/c32-26-17-23(10-13-25(26)20-5-2-1-3-6-20)27(18-29(38)39)35-28(37)19-36-16-14-22(31(36)40)9-12-24-11-8-21-7-4-15-33-30(21)34-24/h1-3,5-6,8,10-11,13,17,22,27H,4,7,9,12,14-16,18-19H2,(H,33,34)(H,35,37)(H,38,39)/t22-,27-/m0/s1
• InChIKey: LHGHYRBRMNOGPF-CUNXSJBXSA-N
• XLogP: 4.36
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid (CID 10007574) is (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc(-c2ccccc2)c(F)c1.

What is the InChIKey of (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

The InChIKey is LHGHYRBRMNOGPF-CUNXSJBXSA-N. The full InChI is InChI=1S/C31H33FN4O4/c32-26-17-23(10-13-25(26)20-5-2-1-3-6-20)27(18-29(38)39)35-28(37)19-36-16-14-22(31(36)40)9-12-24-11-8-21-7-4-15-33-30(21)34-24/h1-3,5-6,8,10-11,13,17,22,27H,4,7,9,12,14-16,18-19H2,(H,33,34)(H,35,37)(H,38,39)/t22-,27-/m0/s1.

What are the key properties of (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid?

(3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 544.63 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10007574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).