tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate

C28H38N2O7 — CID 15383316

IUPACtert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC/C(C)=C(\C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O7/c1-9-19(2)22(24(32)35-18-20-14-11-10-12-15-20)30(26(34)37-28(6,7)8)23(31)21-16-13-17-29(21)25(33)36-27(3,4)5/h10-16,21H,9,17-18H2,1-8H3/b22-19+/t21-/m0/s1
InChIKeyVBSBCUYCLWHRNK-PGVNHDJNSA-N
MW514.62 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 15383316) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID15383316
Molecular FormulaC28H38N2O7
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Nametert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC/C(C)=C(\C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O7/c1-9-19(2)22(24(32)35-18-20-14-11-10-12-15-20)30(26(34)37-28(6,7)8)23(31)21-16-13-17-29(21)25(33)36-27(3,4)5/h10-16,21H,9,17-18H2,1-8H3/b22-19+/t21-/m0/s1
InChIKeyVBSBCUYCLWHRNK-PGVNHDJNSA-N
XLogP5.35
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
CID 100937540
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 87793968
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate (CID 15383316) is tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate is CC/C(C)=C(\C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is VBSBCUYCLWHRNK-PGVNHDJNSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-9-19(2)22(24(32)35-18-20-14-11-10-12-15-20)30(26(34)37-28(6,7)8)23(31)21-16-13-17-29(21)25(33)36-27(3,4)5/h10-16,21H,9,17-18H2,1-8H3/b22-19+/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(E)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 15383316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).