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

C34H51N7O3 — CID 59593239

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

tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate (PubChem CID 59593239) has the molecular formula C34H51N7O3 and a molecular weight of 605.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
• PubChem CID: 59593239
• Molecular Formula: C34H51N7O3
• Molecular Weight: 605.83 g/mol
• Exact Mass: 605.41
• IUPAC Name: tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
• SMILES: CCc1c(NC[C@H](NC(=O)CCC2CCCC2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C34H51N7O3/c1-5-26-31(36-21-28(33(43)44-34(2,3)4)39-29(42)15-12-23-9-6-7-10-23)37-22-38-32(26)41-19-16-24(17-20-41)27-14-13-25-11-8-18-35-30(25)40-27/h13-14,22-24,28H,5-12,15-21H2,1-4H3,(H,35,40)(H,39,42)(H,36,37,38)/t28-/m0/s1
• InChIKey: XDORZGQZPWWKKK-NDEPHWFRSA-N
• XLogP: 5.38
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.83
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate (CID 59593239) is tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate.

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

The canonical SMILES for tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate is CCc1c(NC[C@H](NC(=O)CCC2CCCC2)C(=O)OC(C)(C)C)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is XDORZGQZPWWKKK-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H51N7O3/c1-5-26-31(36-21-28(33(43)44-34(2,3)4)39-29(42)15-12-23-9-6-7-10-23)37-22-38-32(26)41-19-16-24(17-20-41)27-14-13-25-11-8-18-35-30(25)40-27/h13-14,22-24,28H,5-12,15-21H2,1-4H3,(H,35,40)(H,39,42)(H,36,37,38)/t28-/m0/s1.

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

tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate has a molecular weight of 605.83 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(3-cyclopentylpropanoylamino)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 59593239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).