(2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid

C54H68N6O6 — CID 146431530

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

(2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid (PubChem CID 146431530) has the molecular formula C54H68N6O6 and a molecular weight of 897.17 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid
• PubChem CID: 146431530
• Molecular Formula: C54H68N6O6
• Molecular Weight: 897.17 g/mol
• Exact Mass: 896.52
• IUPAC Name: (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid
• SMILES: O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2cc(-c3ccc(C4CC4)c([C@H](C(=O)O)N4CC[C@@H](OCCCCc5ccc6c(n5)NCCC6)C4)c3)c3c(n2)NCCC3)C1
• InChI: InChI=1S/C54H68N6O6/c61-53(62)49(45-13-2-1-12-43(45)35-15-16-35)59-27-23-41(33-59)66-30-6-4-11-40-32-47(46-14-8-26-56-52(46)58-40)38-20-22-44(36-17-18-36)48(31-38)50(54(63)64)60-28-24-42(34-60)65-29-5-3-10-39-21-19-37-9-7-25-55-51(37)57-39/h1-2,12-13,19-22,31-32,35-36,41-42,49-50H,3-11,14-18,23-30,33-34H2,(H,55,57)(H,56,58)(H,61,62)(H,63,64)/t41-,42-,49+,50-/m1/s1
• InChIKey: OUUKQWFFQGUZMG-DIPNUDSPSA-N
• XLogP: 9.09
• TPSA: 149.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.17
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid?

The IUPAC name of (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid (CID 146431530) is (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid.

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

The canonical SMILES for (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid is O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2cc(-c3ccc(C4CC4)c([C@H](C(=O)O)N4CC[C@@H](OCCCCc5ccc6c(n5)NCCC6)C4)c3)c3c(n2)NCCC3)C1.

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

The InChIKey is OUUKQWFFQGUZMG-DIPNUDSPSA-N. The full InChI is InChI=1S/C54H68N6O6/c61-53(62)49(45-13-2-1-12-43(45)35-15-16-35)59-27-23-41(33-59)66-30-6-4-11-40-32-47(46-14-8-26-56-52(46)58-40)38-20-22-44(36-17-18-36)48(31-38)50(54(63)64)60-28-24-42(34-60)65-29-5-3-10-39-21-19-37-9-7-25-55-51(37)57-39/h1-2,12-13,19-22,31-32,35-36,41-42,49-50H,3-11,14-18,23-30,33-34H2,(H,55,57)(H,56,58)(H,61,62)(H,63,64)/t41-,42-,49+,50-/m1/s1.

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

(2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid has a molecular weight of 897.17 g/mol, XLogP of 9.09, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-[4-[4-[3-[(R)-carboxy-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]methyl]-4-cyclopropylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]-2-(2-cyclopropylphenyl)acetic acid is sourced from PubChem (CID 146431530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).