(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

C32H41N7O4 — CID 68899126

About (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid

(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 68899126) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 68899126
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
• SMILES: CCc1c(NC[C@@H](C(=O)O)N(CC)C(=O)OCc2ccccc2)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C32H41N7O4/c1-3-25-29(34-19-27(31(40)41)39(4-2)32(42)43-20-22-9-6-5-7-10-22)35-21-36-30(25)38-17-14-23(15-18-38)26-13-12-24-11-8-16-33-28(24)37-26/h5-7,9-10,12-13,21,23,27H,3-4,8,11,14-20H2,1-2H3,(H,33,37)(H,40,41)(H,34,35,36)/t27-/m0/s1
• InChIKey: FYSJNZTXSIQGND-MHZLTWQESA-N
• XLogP: 4.70
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (CID 68899126) is (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is CCc1c(NC[C@@H](C(=O)O)N(CC)C(=O)OCc2ccccc2)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is FYSJNZTXSIQGND-MHZLTWQESA-N. The full InChI is InChI=1S/C32H41N7O4/c1-3-25-29(34-19-27(31(40)41)39(4-2)32(42)43-20-22-9-6-5-7-10-22)35-21-36-30(25)38-17-14-23(15-18-38)26-13-12-24-11-8-16-33-28(24)37-26/h5-7,9-10,12-13,21,23,27H,3-4,8,11,14-20H2,1-2H3,(H,33,37)(H,40,41)(H,34,35,36)/t27-/m0/s1.

What are the key properties of (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid?

(2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 587.73 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[ethyl(phenylmethoxycarbonyl)amino]-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 68899126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).