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-(3-phenylpropylamino)propanoate

C35H49N7O2 — CID 59550774

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-(3-phenylpropylamino)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-(3-phenylpropylamino)propanoate (PubChem CID 59550774) has the molecular formula C35H49N7O2 and a molecular weight of 599.82 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-(3-phenylpropylamino)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-(3-phenylpropylamino)propanoate
• PubChem CID: 59550774
• Molecular Formula: C35H49N7O2
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.39
• 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-(3-phenylpropylamino)propanoate
• SMILES: CCc1c(NC[C@H](NCCCc2ccccc2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C35H49N7O2/c1-5-28-32(38-23-30(34(43)44-35(2,3)4)36-19-9-13-25-11-7-6-8-12-25)39-24-40-33(28)42-21-17-26(18-22-42)29-16-15-27-14-10-20-37-31(27)41-29/h6-8,11-12,15-16,24,26,30,36H,5,9-10,13-14,17-23H2,1-4H3,(H,37,41)(H,38,39,40)/t30-/m0/s1
• InChIKey: QITAABUZXKYIFH-PMERELPUSA-N
• XLogP: 5.52
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(3-phenylpropylamino)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-(3-phenylpropylamino)propanoate (CID 59550774) 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-(3-phenylpropylamino)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-(3-phenylpropylamino)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-(3-phenylpropylamino)propanoate is CCc1c(NC[C@H](NCCCc2ccccc2)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-(3-phenylpropylamino)propanoate?

The InChIKey is QITAABUZXKYIFH-PMERELPUSA-N. The full InChI is InChI=1S/C35H49N7O2/c1-5-28-32(38-23-30(34(43)44-35(2,3)4)36-19-9-13-25-11-7-6-8-12-25)39-24-40-33(28)42-21-17-26(18-22-42)29-16-15-27-14-10-20-37-31(27)41-29/h6-8,11-12,15-16,24,26,30,36H,5,9-10,13-14,17-23H2,1-4H3,(H,37,41)(H,38,39,40)/t30-/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-(3-phenylpropylamino)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-(3-phenylpropylamino)propanoate has a molecular weight of 599.82 g/mol, XLogP of 5.52, 12 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-(3-phenylpropylamino)propanoate is sourced from PubChem (CID 59550774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).