benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

About benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18634926) has the molecular formula C26H27IN2O6S and a molecular weight of 622.48 g/mol. Its IUPAC name is benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID	18634926
Molecular Formula	C26H27IN2O6S
Molecular Weight	622.48 g/mol
Exact Mass	622.06
IUPAC Name	benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES	CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CI)CS(=O)[C@@H]12
InChI	InChI=1S/C26H27IN2O6S/c1-26(2,3)35-25(32)28-19-22(30)29-20(18(14-27)15-36(33)23(19)29)24(31)34-21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19,21,23H,14-15H2,1-3H3,(H,28,32)/t19?,23-,36?/m0/s1
InChIKey	HTBHWHHQRKNFKD-XVTYJVIASA-N
XLogP	3.83
TPSA	102.01 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.48
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18634926) is benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CI)CS(=O)[C@@H]12.

What is the InChIKey of benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HTBHWHHQRKNFKD-XVTYJVIASA-N. The full InChI is InChI=1S/C26H27IN2O6S/c1-26(2,3)35-25(32)28-19-22(30)29-20(18(14-27)15-36(33)23(19)29)24(31)34-21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,19,21,23H,14-15H2,1-3H3,(H,28,32)/t19?,23-,36?/m0/s1.

What are the key properties of benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 622.48 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-(iodomethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18634926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).