[2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate

C32H45ClN4O6S — CID 169080865

About [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate

[2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 169080865) has the molecular formula C32H45ClN4O6S and a molecular weight of 649.25 g/mol. Its IUPAC name is [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
• PubChem CID: 169080865
• Molecular Formula: C32H45ClN4O6S
• Molecular Weight: 649.25 g/mol
• Exact Mass: 648.27
• IUPAC Name: [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)OC(=O)N(Cc1cccc(N)c1NC(=S)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H45ClN4O6S/c1-29(2,3)25(38)41-19-32(10,21-14-12-15-22(33)17-21)36-26(44)35-24-20(13-11-16-23(24)34)18-37(27(39)42-30(4,5)6)28(40)43-31(7,8)9/h11-17H,18-19,34H2,1-10H3,(H2,35,36,44)
• InChIKey: HJAXHFDRNSKKOD-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 132.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.25
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate (CID 169080865) is [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate is CC(C)(C)OC(=O)N(Cc1cccc(N)c1NC(=S)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1)C(=O)OC(C)(C)C.

What is the InChIKey of [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?

The InChIKey is HJAXHFDRNSKKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN4O6S/c1-29(2,3)25(38)41-19-32(10,21-14-12-15-22(33)17-21)36-26(44)35-24-20(13-11-16-23(24)34)18-37(27(39)42-30(4,5)6)28(40)43-31(7,8)9/h11-17H,18-19,34H2,1-10H3,(H2,35,36,44).

What are the key properties of [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?

[2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 649.25 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 169080865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).