tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate

C26H36N4O8S — CID 72702887

IUPACtert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc([N+](=O)[O-])cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O8S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)38-26(3,4)5)24(17-8-10-18(11-9-17)30(34)35)28-25(27-23)29(6)39(7,36)37/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1
InChIKeyJDMANRUVDDBWSY-OKLSWEBGSA-N
MW564.66 g/mol
LogP3.43
Rot. Bonds11

About tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate

tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate (PubChem CID 72702887) has the molecular formula C26H36N4O8S and a molecular weight of 564.66 g/mol. Its IUPAC name is tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate
PubChem CID72702887
Molecular FormulaC26H36N4O8S
Molecular Weight564.66 g/mol
Exact Mass564.23
IUPAC Nametert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc([N+](=O)[O-])cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O8S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)38-26(3,4)5)24(17-8-10-18(11-9-17)30(34)35)28-25(27-23)29(6)39(7,36)37/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1
InChIKeyJDMANRUVDDBWSY-OKLSWEBGSA-N
XLogP3.43
TPSA173.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?
The IUPAC name of tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate (CID 72702887) is tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate.
What is the SMILES notation for tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?
The canonical SMILES for tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc([N+](=O)[O-])cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?
The InChIKey is JDMANRUVDDBWSY-OKLSWEBGSA-N. The full InChI is InChI=1S/C26H36N4O8S/c1-16(2)23-21(13-12-19(31)14-20(32)15-22(33)38-26(3,4)5)24(17-8-10-18(11-9-17)30(34)35)28-25(27-23)29(6)39(7,36)37/h8-13,16,19-20,31-32H,14-15H2,1-7H3/b13-12+/t19-,20-/m1/s1.
What are the key properties of tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate?
tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate has a molecular weight of 564.66 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R,5S)-3,5-dihydroxy-7-[2-[methyl(methylsulfonyl)amino]-4-(4-nitrophenyl)-6-propan-2-ylpyrimidin-5-yl]hept-6-enoate is sourced from PubChem (CID 72702887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).