tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene

C28H41ClN4O4S — CID 143127654

About tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene

tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene (PubChem CID 143127654) has the molecular formula C28H41ClN4O4S and a molecular weight of 565.18 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene
• PubChem CID: 143127654
• Molecular Formula: C28H41ClN4O4S
• Molecular Weight: 565.18 g/mol
• Exact Mass: 564.25
• IUPAC Name: tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene
• SMILES: C/C(=C\C(=C/C(C)Cl)c1nnc([C@@](C)(Cc2ccccc2)NC(=O)OC(C)(C)C)o1)N(C)S(C)=O.C=CC
• InChI: InChI=1S/C25H35ClN4O4S.C3H6/c1-17(26)14-20(15-18(2)30(7)35(8)32)21-28-29-22(33-21)25(6,16-19-12-10-9-11-13-19)27-23(31)34-24(3,4)5;1-3-2/h9-15,17H,16H2,1-8H3,(H,27,31);3H,1H2,2H3/b18-15+,20-14+;/t17?,25-,35?;/m1./s1
• InChIKey: RLMLXIYCZZGCIH-MEPNFOMKSA-N
• XLogP: 6.38
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.18
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene?

The IUPAC name of tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene (CID 143127654) is tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene.

What is the SMILES notation for tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene?

The canonical SMILES for tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene is C/C(=C\C(=C/C(C)Cl)c1nnc([C@@](C)(Cc2ccccc2)NC(=O)OC(C)(C)C)o1)N(C)S(C)=O.C=CC.

What is the InChIKey of tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene?

The InChIKey is RLMLXIYCZZGCIH-MEPNFOMKSA-N. The full InChI is InChI=1S/C25H35ClN4O4S.C3H6/c1-17(26)14-20(15-18(2)30(7)35(8)32)21-28-29-22(33-21)25(6,16-19-12-10-9-11-13-19)27-23(31)34-24(3,4)5;1-3-2/h9-15,17H,16H2,1-8H3,(H,27,31);3H,1H2,2H3/b18-15+,20-14+;/t17?,25-,35?;/m1./s1.

What are the key properties of tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene?

tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene has a molecular weight of 565.18 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[5-[(2E,4E)-6-chloro-2-[methyl(methylsulfinyl)amino]hepta-2,4-dien-4-yl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate;prop-1-ene is sourced from PubChem (CID 143127654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).