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

C35H48N8O4 — CID 59550769

IUPACtert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate
SMILESCc1nc(NC[C@H](NC(=O)OCCCc2ccncc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C35H48N8O4/c1-23-30(38-22-29(33(44)47-35(3,4)5)42-34(45)46-21-7-8-25-12-17-36-18-13-25)39-24(2)40-32(23)43-19-14-26(15-20-43)28-11-10-27-9-6-16-37-31(27)41-28/h10-13,17-18,26,29H,6-9,14-16,19-22H2,1-5H3,(H,37,41)(H,42,45)(H,38,39,40)/t29-/m0/s1
InChIKeyXMISXDZXNVAIJE-LJAQVGFWSA-N
MW644.82 g/mol
LogP5.11
Rot. Bonds11

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

tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate (PubChem CID 59550769) has the molecular formula C35H48N8O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate
PubChem CID59550769
Molecular FormulaC35H48N8O4
Molecular Weight644.82 g/mol
Exact Mass644.38
IUPAC Nametert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate
SMILESCc1nc(NC[C@H](NC(=O)OCCCc2ccncc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C35H48N8O4/c1-23-30(38-22-29(33(44)47-35(3,4)5)42-34(45)46-21-7-8-25-12-17-36-18-13-25)39-24(2)40-32(23)43-19-14-26(15-20-43)28-11-10-27-9-6-16-37-31(27)41-28/h10-13,17-18,26,29H,6-9,14-16,19-22H2,1-5H3,(H,37,41)(H,42,45)(H,38,39,40)/t29-/m0/s1
InChIKeyXMISXDZXNVAIJE-LJAQVGFWSA-N
XLogP5.11
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate (CID 59550769) is tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate is Cc1nc(NC[C@H](NC(=O)OCCCc2ccncc2)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.
What is the InChIKey of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate?
The InChIKey is XMISXDZXNVAIJE-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H48N8O4/c1-23-30(38-22-29(33(44)47-35(3,4)5)42-34(45)46-21-7-8-25-12-17-36-18-13-25)39-24(2)40-32(23)43-19-14-26(15-20-43)28-11-10-27-9-6-16-37-31(27)41-28/h10-13,17-18,26,29H,6-9,14-16,19-22H2,1-5H3,(H,37,41)(H,42,45)(H,38,39,40)/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate has a molecular weight of 644.82 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(3-pyridin-4-ylpropoxycarbonylamino)propanoate is sourced from PubChem (CID 59550769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).