(2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid

C46H62N8O5 — CID 142419055

About (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid

(2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid (PubChem CID 142419055) has the molecular formula C46H62N8O5 and a molecular weight of 807.05 g/mol. Its IUPAC name is (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid
• PubChem CID: 142419055
• Molecular Formula: C46H62N8O5
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.48
• IUPAC Name: (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid
• SMILES: CN(CCCCc1ccc2c(n1)NC(C1CNc3nc(CC4CCN(C(=O)C5CN([C@H](C(=O)O)c6ccccc6)C5)CC4)ccc3C1)CC2)C1CCN(CC(=O)O)CC1
• InChI: InChI=1S/C46H62N8O5/c1-51(39-18-21-52(22-19-39)30-41(55)56)20-6-5-9-37-13-10-33-12-15-40(50-44(33)48-37)35-26-34-11-14-38(49-43(34)47-27-35)25-31-16-23-53(24-17-31)45(57)36-28-54(29-36)42(46(58)59)32-7-3-2-4-8-32/h2-4,7-8,10-11,13-14,31,35-36,39-40,42H,5-6,9,12,15-30H2,1H3,(H,47,49)(H,48,50)(H,55,56)(H,58,59)/t35?,40?,42-/m0/s1
• InChIKey: RZJYFBSLGMZRSI-XNFDZBMNSA-N
• XLogP: 4.83
• TPSA: 154.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	4.83
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-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid (CID 142419055) is (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid is CN(CCCCc1ccc2c(n1)NC(C1CNc3nc(CC4CCN(C(=O)C5CN([C@H](C(=O)O)c6ccccc6)C5)CC4)ccc3C1)CC2)C1CCN(CC(=O)O)CC1.

What is the InChIKey of (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid?

The InChIKey is RZJYFBSLGMZRSI-XNFDZBMNSA-N. The full InChI is InChI=1S/C46H62N8O5/c1-51(39-18-21-52(22-19-39)30-41(55)56)20-6-5-9-37-13-10-33-12-15-40(50-44(33)48-37)35-26-34-11-14-38(49-43(34)47-27-35)25-31-16-23-53(24-17-31)45(57)36-28-54(29-36)42(46(58)59)32-7-3-2-4-8-32/h2-4,7-8,10-11,13-14,31,35-36,39-40,42H,5-6,9,12,15-30H2,1H3,(H,47,49)(H,48,50)(H,55,56)(H,58,59)/t35?,40?,42-/m0/s1.

What are the key properties of (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid?

(2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid has a molecular weight of 807.05 g/mol, XLogP of 4.83, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[[6-[7-[4-[[1-(carboxymethyl)piperidin-4-yl]-methylamino]butyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]methyl]piperidine-1-carbonyl]azetidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 142419055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).