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

C30H38N8O3 — CID 59593200

About (2S)-2-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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 59593200) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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: 59593200
• Molecular Formula: C30H38N8O3
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.31
• IUPAC Name: (2S)-2-(benzylcarbamoylamino)-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](NC(=O)NCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C30H38N8O3/c1-2-23-27(32-18-25(29(39)40)37-30(41)33-17-20-7-4-3-5-8-20)34-19-35-28(23)38-15-12-21(13-16-38)24-11-10-22-9-6-14-31-26(22)36-24/h3-5,7-8,10-11,19,21,25H,2,6,9,12-18H2,1H3,(H,31,36)(H,39,40)(H,32,34,35)(H2,33,37,41)/t25-/m0/s1
• InChIKey: UJBKIJDGLKXSEY-VWLOTQADSA-N
• XLogP: 3.54
• TPSA: 144.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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 59593200) is (2S)-2-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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](NC(=O)NCc2ccccc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-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 UJBKIJDGLKXSEY-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-2-23-27(32-18-25(29(39)40)37-30(41)33-17-20-7-4-3-5-8-20)34-19-35-28(23)38-15-12-21(13-16-38)24-11-10-22-9-6-14-31-26(22)36-24/h3-5,7-8,10-11,19,21,25H,2,6,9,12-18H2,1H3,(H,31,36)(H,39,40)(H,32,34,35)(H2,33,37,41)/t25-/m0/s1.

What are the key properties of (2S)-2-(benzylcarbamoylamino)-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-(benzylcarbamoylamino)-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 558.69 g/mol, XLogP of 3.54, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzylcarbamoylamino)-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 59593200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).