(2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid

C50H64N6O6 — CID 142418907

About (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid

(2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 142418907) has the molecular formula C50H64N6O6 and a molecular weight of 845.10 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid
• PubChem CID: 142418907
• Molecular Formula: C50H64N6O6
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.49
• IUPAC Name: (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid
• SMILES: Cc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)OC3CNc4nc(CCCCO[C@@H]5CCN([C@@H](C(=O)O)c6ccccc6)C5)cc(C)c4C3)c3ccccc3)C2)nc2c1CCCN2
• InChI: InChI=1S/C50H64N6O6/c1-34-28-38(53-47-43(34)20-13-23-51-47)18-9-11-27-61-41-22-25-56(33-41)46(37-16-7-4-8-17-37)50(59)62-42-30-44-35(2)29-39(54-48(44)52-31-42)19-10-12-26-60-40-21-24-55(32-40)45(49(57)58)36-14-5-3-6-15-36/h3-8,14-17,28-29,40-42,45-46H,9-13,18-27,30-33H2,1-2H3,(H,51,53)(H,52,54)(H,57,58)/t40-,41-,42?,45-,46+/m1/s1
• InChIKey: GGEVASZRQAKZBX-NEZUWJCZSA-N
• XLogP: 7.43
• TPSA: 138.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
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 (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid?

The IUPAC name of (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid (CID 142418907) is (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid.

What is the SMILES notation for (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid?

The canonical SMILES for (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid is Cc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)OC3CNc4nc(CCCCO[C@@H]5CCN([C@@H](C(=O)O)c6ccccc6)C5)cc(C)c4C3)c3ccccc3)C2)nc2c1CCCN2.

What is the InChIKey of (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid?

The InChIKey is GGEVASZRQAKZBX-NEZUWJCZSA-N. The full InChI is InChI=1S/C50H64N6O6/c1-34-28-38(53-47-43(34)20-13-23-51-47)18-9-11-27-61-41-22-25-56(33-41)46(37-16-7-4-8-17-37)50(59)62-42-30-44-35(2)29-39(54-48(44)52-31-42)19-10-12-26-60-40-21-24-55(32-40)45(49(57)58)36-14-5-3-6-15-36/h3-8,14-17,28-29,40-42,45-46H,9-13,18-27,30-33H2,1-2H3,(H,51,53)(H,52,54)(H,57,58)/t40-,41-,42?,45-,46+/m1/s1.

What are the key properties of (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid?

(2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 845.10 g/mol, XLogP of 7.43, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R)-3-[4-[4-methyl-6-[(2S)-2-[(3R)-3-[4-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetyl]oxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 142418907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).