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

C54H74N8O7 — CID 146431636

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

2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431636) has the molecular formula C54H74N8O7 and a molecular weight of 947.23 g/mol. Its IUPAC name is 2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 146431636
• Molecular Formula: C54H74N8O7
• Molecular Weight: 947.23 g/mol
• Exact Mass: 946.57
• IUPAC Name: 2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)Oc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCC(CC(C)OCc2ncccc2C(C(=O)O)N2CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C2)C3)C1
• InChI: InChI=1S/C54H74N8O7/c1-36(2)69-52-46(17-11-26-57-52)49(54(65)66)61-27-22-38(33-61)12-5-4-6-14-42-21-19-41-31-39(32-58-51(41)60-42)30-37(3)68-35-47-45(16-10-24-55-47)48(53(63)64)62-28-23-44(34-62)67-29-8-7-15-43-20-18-40-13-9-25-56-50(40)59-43/h10-11,16-21,24,26,36-39,44,48-49H,4-9,12-15,22-23,25,27-35H2,1-3H3,(H,56,59)(H,58,60)(H,63,64)(H,65,66)/t37?,38-,39?,44-,48?,49+/m1/s1
• InChIKey: SXYLTKKVYLRMGK-BLJDUCSSSA-N
• XLogP: 8.48
• TPSA: 184.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.23
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431636) is 2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)Oc1ncccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCC(CC(C)OCc2ncccc2C(C(=O)O)N2CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C2)C3)C1.

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

The InChIKey is SXYLTKKVYLRMGK-BLJDUCSSSA-N. The full InChI is InChI=1S/C54H74N8O7/c1-36(2)69-52-46(17-11-26-57-52)49(54(65)66)61-27-22-38(33-61)12-5-4-6-14-42-21-19-41-31-39(32-58-51(41)60-42)30-37(3)68-35-47-45(16-10-24-55-47)48(53(63)64)62-28-23-44(34-62)67-29-8-7-15-43-20-18-40-13-9-25-56-50(40)59-43/h10-11,16-21,24,26,36-39,44,48-49H,4-9,12-15,22-23,25,27-35H2,1-3H3,(H,56,59)(H,58,60)(H,63,64)(H,65,66)/t37?,38-,39?,44-,48?,49+/m1/s1.

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

2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 947.23 g/mol, XLogP of 8.48, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[7-[5-[(3R)-1-[(S)-carboxy-(2-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidin-3-yl]pentyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]propan-2-yloxymethyl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146431636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).