tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate

C34H45N7O3 — CID 59593215

About tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate

tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 59593215) has the molecular formula C34H45N7O3 and a molecular weight of 599.78 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate
• PubChem CID: 59593215
• Molecular Formula: C34H45N7O3
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.36
• IUPAC Name: tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate
• SMILES: CCc1c(NC[C@H](NC(=O)Cc2ccccc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C34H45N7O3/c1-5-26-31(36-21-28(33(43)44-34(2,3)4)39-29(42)20-23-10-7-6-8-11-23)37-22-38-32(26)41-18-15-24(16-19-41)27-14-13-25-12-9-17-35-30(25)40-27/h6-8,10-11,13-14,22,24,28H,5,9,12,15-21H2,1-4H3,(H,35,40)(H,39,42)(H,36,37,38)/t28-/m0/s1
• InChIKey: CWQZGXLVZISHSJ-NDEPHWFRSA-N
• XLogP: 4.66
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate (CID 59593215) is tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate.

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

The canonical SMILES for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate is CCc1c(NC[C@H](NC(=O)Cc2ccccc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is CWQZGXLVZISHSJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45N7O3/c1-5-26-31(36-21-28(33(43)44-34(2,3)4)39-29(42)20-23-10-7-6-8-11-23)37-22-38-32(26)41-18-15-24(16-19-41)27-14-13-25-12-9-17-35-30(25)40-27/h6-8,10-11,13-14,22,24,28H,5,9,12,15-21H2,1-4H3,(H,35,40)(H,39,42)(H,36,37,38)/t28-/m0/s1.

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

tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 599.78 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 59593215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).