tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

C30H49N5O8 — CID 129250841

IUPACtert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NCCNC1=NCC(c2ccc(OCC(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)CN1
InChIInChI=1S/C30H49N5O8/c1-27(2,3)40-23(36)30(10,43-35-26(38)42-29(7,8)9)19-39-22-13-11-20(12-14-22)21-17-33-24(34-18-21)31-15-16-32-25(37)41-28(4,5)6/h11-14,21H,15-19H2,1-10H3,(H,32,37)(H,35,38)(H2,31,33,34)
InChIKeyHIUDYDHMOPZVBT-UHFFFAOYSA-N
MW607.75 g/mol
LogP3.78
Rot. Bonds10

About tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate

tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (PubChem CID 129250841) has the molecular formula C30H49N5O8 and a molecular weight of 607.75 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
PubChem CID129250841
Molecular FormulaC30H49N5O8
Molecular Weight607.75 g/mol
Exact Mass607.36
IUPAC Nametert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
SMILESCC(C)(C)OC(=O)NCCNC1=NCC(c2ccc(OCC(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)CN1
InChIInChI=1S/C30H49N5O8/c1-27(2,3)40-23(36)30(10,43-35-26(38)42-29(7,8)9)19-39-22-13-11-20(12-14-22)21-17-33-24(34-18-21)31-15-16-32-25(37)41-28(4,5)6/h11-14,21H,15-19H2,1-10H3,(H,32,37)(H,35,38)(H2,31,33,34)
InChIKeyHIUDYDHMOPZVBT-UHFFFAOYSA-N
XLogP3.78
TPSA157.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-phenyl-1,4,5,6-tetrahydropyrimidin-2-yl)carbamate
CID 154449142
tert-butyl N-[2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl]carbamate
CID 103278680
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
CID 22631368
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[2-(pyridazin-3-ylamino)ethyl]carbamate
CID 115657296
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
tert-butyl N-[[4-(4-aminophenyl)cyclohexyl]methyl]carbamate
CID 59464204
tert-butyl N-[2-(2-hydrazinyl-4,5-dihydro-1H-imidazol-5-yl)ethyl]carbamate
CID 18432440
tert-butyl 2-(1,3-dioxoisoindol-2-yl)oxy-2-methyl-3-[4-[1-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridin-1-ium-3-yl]phenoxy]propanoate iodide
CID 129250465
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The IUPAC name of tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate (CID 129250841) is tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The canonical SMILES for tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is CC(C)(C)OC(=O)NCCNC1=NCC(c2ccc(OCC(C)(ONC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)CN1.
What is the InChIKey of tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
The InChIKey is HIUDYDHMOPZVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N5O8/c1-27(2,3)40-23(36)30(10,43-35-26(38)42-29(7,8)9)19-39-22-13-11-20(12-14-22)21-17-33-24(34-18-21)31-15-16-32-25(37)41-28(4,5)6/h11-14,21H,15-19H2,1-10H3,(H,32,37)(H,35,38)(H2,31,33,34).
What are the key properties of tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate?
tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate has a molecular weight of 607.75 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,4,5,6-tetrahydropyrimidin-5-yl]phenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate is sourced from PubChem (CID 129250841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).