tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

About tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 22795401) has the molecular formula C23H35N3O6S2 and a molecular weight of 513.68 g/mol. Its IUPAC name is tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Name	tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID	22795401
Molecular Formula	C23H35N3O6S2
Molecular Weight	513.68 g/mol
Exact Mass	513.20
IUPAC Name	tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILES	CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)C(NC(=O)SC3CCCCC3)=CS[C@@H]12
InChI	InChI=1S/C23H35N3O6S2/c1-22(2,3)31-19(28)16-14(24-21(30)34-13-10-8-7-9-11-13)12-33-18-15(17(27)26(16)18)25-20(29)32-23(4,5)6/h12-13,15-16,18H,7-11H2,1-6H3,(H,24,30)(H,25,29)/t15?,16?,18-/m0/s1
InChIKey	DQOJQKGCYPVTTC-HTWSVDAQSA-N
XLogP	4.12
TPSA	114.04 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The IUPAC name of tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 22795401) is tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(C)(C)C)C(NC(=O)SC3CCCCC3)=CS[C@@H]12.

What is the InChIKey of tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

The InChIKey is DQOJQKGCYPVTTC-HTWSVDAQSA-N. The full InChI is InChI=1S/C23H35N3O6S2/c1-22(2,3)31-19(28)16-14(24-21(30)34-13-10-8-7-9-11-13)12-33-18-15(17(27)26(16)18)25-20(29)32-23(4,5)6/h12-13,15-16,18H,7-11H2,1-6H3,(H,24,30)(H,25,29)/t15?,16?,18-/m0/s1.

What are the key properties of tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?

tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 513.68 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(cyclohexylsulfanylcarbonylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 22795401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).