dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide

C24H38IN3O5S — CID 86690186

About dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide

dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide (PubChem CID 86690186) has the molecular formula C24H38IN3O5S and a molecular weight of 607.56 g/mol. Its IUPAC name is dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide.

Molecular Properties

• Compound Name: dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
• PubChem CID: 86690186
• Molecular Formula: C24H38IN3O5S
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.16
• IUPAC Name: dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
• SMILES: C[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)OCc2ccccc2)CC1.[I-]
• InChI: InChI=1S/C24H37N3O5S.HI/c1-24(2,3)32-22(29)26-20(13-16-33(4)5)21(28)25-19-11-14-27(15-12-19)23(30)31-17-18-9-7-6-8-10-18;/h6-10,19-20H,11-17H2,1-5H3,(H-,25,26,28,29);1H/t20-;/m0./s1
• InChIKey: WQUXZWCVBGUJIB-BDQAORGHSA-N
• XLogP: 0.07
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide?

The IUPAC name of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide (CID 86690186) is dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide.

What is the SMILES notation for dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide?

The canonical SMILES for dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide is C[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)OCc2ccccc2)CC1.[I-].

What is the InChIKey of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide?

The InChIKey is WQUXZWCVBGUJIB-BDQAORGHSA-N. The full InChI is InChI=1S/C24H37N3O5S.HI/c1-24(2,3)32-22(29)26-20(13-16-33(4)5)21(28)25-19-11-14-27(15-12-19)23(30)31-17-18-9-7-6-8-10-18;/h6-10,19-20H,11-17H2,1-5H3,(H-,25,26,28,29);1H/t20-;/m0./s1.

What are the key properties of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide?

dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide has a molecular weight of 607.56 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide is sourced from PubChem (CID 86690186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).