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

C35H53N7O4 — CID 59593206

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

tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate (PubChem CID 59593206) has the molecular formula C35H53N7O4 and a molecular weight of 635.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-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-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
• PubChem CID: 59593206
• Molecular Formula: C35H53N7O4
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.42
• IUPAC Name: tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
• SMILES: Cc1nc(NC[C@H](NC(=O)OCCC2CCCCC2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
• InChI: InChI=1S/C35H53N7O4/c1-23-30(37-22-29(33(43)46-35(3,4)5)41-34(44)45-21-17-25-10-7-6-8-11-25)38-24(2)39-32(23)42-19-15-26(16-20-42)28-14-13-27-12-9-18-36-31(27)40-28/h13-14,25-26,29H,6-12,15-22H2,1-5H3,(H,36,40)(H,41,44)(H,37,38,39)/t29-/m0/s1
• InChIKey: YUHNYWITOJLCIF-LJAQVGFWSA-N
• XLogP: 6.05
• TPSA: 130.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-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-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate (CID 59593206) is tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-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-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-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-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate is Cc1nc(NC[C@H](NC(=O)OCCC2CCCCC2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.

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

The InChIKey is YUHNYWITOJLCIF-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H53N7O4/c1-23-30(37-22-29(33(43)46-35(3,4)5)41-34(44)45-21-17-25-10-7-6-8-11-25)38-24(2)39-32(23)42-19-15-26(16-20-42)28-14-13-27-12-9-18-36-31(27)40-28/h13-14,25-26,29H,6-12,15-22H2,1-5H3,(H,36,40)(H,41,44)(H,37,38,39)/t29-/m0/s1.

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

tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-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 635.85 g/mol, XLogP of 6.05, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-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 59593206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).