tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate

C35H50N4O6S — CID 89017352

About tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 89017352) has the molecular formula C35H50N4O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate
• PubChem CID: 89017352
• Molecular Formula: C35H50N4O6S
• Molecular Weight: 654.87 g/mol
• Exact Mass: 654.35
• IUPAC Name: tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate
• SMILES: C=CC1=C(/C=C(\C)C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N(CCNC(=O)OCc2ccccc2)C(=O)C(C)(C)S1
• InChI: InChI=1S/C35H50N4O6S/c1-10-29-28(38(31(41)35(8,9)46-29)20-18-36-32(42)44-23-26-15-12-11-13-16-26)21-25(4)30(40)39(24(2)3)27-17-14-19-37(22-27)33(43)45-34(5,6)7/h10-13,15-16,21,24,27H,1,14,17-20,22-23H2,2-9H3,(H,36,42)/b25-21+/t27-/m1/s1
• InChIKey: GOLHLGQQTNWMLE-JQOMMLKESA-N
• XLogP: 6.25
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.87
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate (CID 89017352) is tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate is C=CC1=C(/C=C(\C)C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)N(CCNC(=O)OCc2ccccc2)C(=O)C(C)(C)S1.

What is the InChIKey of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?

The InChIKey is GOLHLGQQTNWMLE-JQOMMLKESA-N. The full InChI is InChI=1S/C35H50N4O6S/c1-10-29-28(38(31(41)35(8,9)46-29)20-18-36-32(42)44-23-26-15-12-11-13-16-26)21-25(4)30(40)39(24(2)3)27-17-14-19-37(22-27)33(43)45-34(5,6)7/h10-13,15-16,21,24,27H,1,14,17-20,22-23H2,2-9H3,(H,36,42)/b25-21+/t27-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 654.87 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(E)-3-[2-ethenyl-6,6-dimethyl-5-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-thiazin-3-yl]-2-methylprop-2-enoyl]-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 89017352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).