2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid

C48H58N8O6 — CID 146607870

About 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid

2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid (PubChem CID 146607870) has the molecular formula C48H58N8O6 and a molecular weight of 843.04 g/mol. Its IUPAC name is 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid
• PubChem CID: 146607870
• Molecular Formula: C48H58N8O6
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.45
• IUPAC Name: 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid
• SMILES: Cc1ccc(NC(=O)CC2CCN(CC(=O)O)CC2)cc1-c1nc2c(cc1Cc1ccc(NC(=O)C3CCN(C(C)C(=O)O)CC3)cc1-c1ccc3c(n1)NCCC3)CCCN2
• InChI: InChI=1S/C48H58N8O6/c1-29-7-10-37(51-42(57)23-31-13-19-55(20-14-31)28-43(58)59)26-39(29)44-36(25-35-6-4-18-50-46(35)54-44)24-34-8-11-38(27-40(34)41-12-9-32-5-3-17-49-45(32)53-41)52-47(60)33-15-21-56(22-16-33)30(2)48(61)62/h7-12,25-27,30-31,33H,3-6,13-24,28H2,1-2H3,(H,49,53)(H,50,54)(H,51,57)(H,52,60)(H,58,59)(H,61,62)
• InChIKey: JAILHNBVSVBOKH-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 189.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid?

The IUPAC name of 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid (CID 146607870) is 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid is Cc1ccc(NC(=O)CC2CCN(CC(=O)O)CC2)cc1-c1nc2c(cc1Cc1ccc(NC(=O)C3CCN(C(C)C(=O)O)CC3)cc1-c1ccc3c(n1)NCCC3)CCCN2.

What is the InChIKey of 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid?

The InChIKey is JAILHNBVSVBOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N8O6/c1-29-7-10-37(51-42(57)23-31-13-19-55(20-14-31)28-43(58)59)26-39(29)44-36(25-35-6-4-18-50-46(35)54-44)24-34-8-11-38(27-40(34)41-12-9-32-5-3-17-49-45(32)53-41)52-47(60)33-15-21-56(22-16-33)30(2)48(61)62/h7-12,25-27,30-31,33H,3-6,13-24,28H2,1-2H3,(H,49,53)(H,50,54)(H,51,57)(H,52,60)(H,58,59)(H,61,62).

What are the key properties of 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid?

2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid has a molecular weight of 843.04 g/mol, XLogP of 6.67, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[2-[5-[[2-[1-(carboxymethyl)piperidin-4-yl]acetyl]amino]-2-methylphenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methyl]-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)phenyl]carbamoyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 146607870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).