(2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C53H61F6N7O6 — CID 142419051

About (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 142419051) has the molecular formula C53H61F6N7O6 and a molecular weight of 1006.10 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 142419051
• Molecular Formula: C53H61F6N7O6
• Molecular Weight: 1006.10 g/mol
• Exact Mass: 1005.46
• IUPAC Name: (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
• SMILES: O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)NCC(C3CCc5ccc(CCCCCO[C@@H]6CCN([C@H](C(=O)O)c7ccc(C(F)(F)F)cc7)C6)nc5N3)C4)CC2)C1
• InChI: InChI=1S/C53H61F6N7O6/c54-52(55,56)39-12-5-33(6-13-39)45(50(68)69)65-24-21-43(31-65)72-25-3-1-2-4-41-16-9-35-11-18-44(63-48(35)61-41)37-27-36-10-17-42(62-47(36)60-28-37)26-32-19-22-64(23-20-32)49(67)38-29-66(30-38)46(51(70)71)34-7-14-40(15-8-34)53(57,58)59/h5-10,12-17,32,37-38,43-46H,1-4,11,18-31H2,(H,60,62)(H,61,63)(H,68,69)(H,70,71)/t37?,43-,44?,45+,46+/m1/s1
• InChIKey: ZCJRCXFWBAPMLV-LHHXDUGGSA-N
• XLogP: 8.69
• TPSA: 160.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.10
LogP ≤ 5	8.69
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-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 142419051) is (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is O=C(O)[C@H](c1ccc(C(F)(F)F)cc1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)NCC(C3CCc5ccc(CCCCCO[C@@H]6CCN([C@H](C(=O)O)c7ccc(C(F)(F)F)cc7)C6)nc5N3)C4)CC2)C1.

What is the InChIKey of (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is ZCJRCXFWBAPMLV-LHHXDUGGSA-N. The full InChI is InChI=1S/C53H61F6N7O6/c54-52(55,56)39-12-5-33(6-13-39)45(50(68)69)65-24-21-43(31-65)72-25-3-1-2-4-41-16-9-35-11-18-44(63-48(35)61-41)37-27-36-10-17-42(62-47(36)60-28-37)26-32-19-22-64(23-20-32)49(67)38-29-66(30-38)46(51(70)71)34-7-14-40(15-8-34)53(57,58)59/h5-10,12-17,32,37-38,43-46H,1-4,11,18-31H2,(H,60,62)(H,61,63)(H,68,69)(H,70,71)/t37?,43-,44?,45+,46+/m1/s1.

What are the key properties of (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?

(2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 1006.10 g/mol, XLogP of 8.69, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R)-3-[5-[7-[7-[[1-[1-[(S)-carboxy-[4-(trifluoromethyl)phenyl]methyl]azetidine-3-carbonyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-3-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]pentoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 142419051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).