[(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate

C23H34N2O5S2 — CID 176629212

About [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate

[(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate (PubChem CID 176629212) has the molecular formula C23H34N2O5S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate.

Molecular Properties

• Compound Name: [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate
• PubChem CID: 176629212
• Molecular Formula: C23H34N2O5S2
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.19
• IUPAC Name: [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate
• SMILES: Cc1ncsc1-c1ccc(C(CC[C@@H](C)CCOS(C)(=O)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C23H34N2O5S2/c1-16(13-14-29-32(6,27)28)7-12-20(25-22(26)30-23(3,4)5)18-8-10-19(11-9-18)21-17(2)24-15-31-21/h8-11,15-16,20H,7,12-14H2,1-6H3,(H,25,26)/t16-,20?/m1/s1
• InChIKey: QGAINZGFTVPTIQ-QRIPLOBPSA-N
• XLogP: 5.47
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate?

The IUPAC name of [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate (CID 176629212) is [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate.

What is the SMILES notation for [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate?

The canonical SMILES for [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate is Cc1ncsc1-c1ccc(C(CC[C@@H](C)CCOS(C)(=O)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate?

The InChIKey is QGAINZGFTVPTIQ-QRIPLOBPSA-N. The full InChI is InChI=1S/C23H34N2O5S2/c1-16(13-14-29-32(6,27)28)7-12-20(25-22(26)30-23(3,4)5)18-8-10-19(11-9-18)21-17(2)24-15-31-21/h8-11,15-16,20H,7,12-14H2,1-6H3,(H,25,26)/t16-,20?/m1/s1.

What are the key properties of [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate?

[(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate has a molecular weight of 482.67 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate is sourced from PubChem (CID 176629212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).