[4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid

C32H36N4O6S2 — CID 175296364

About [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid

[4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid (PubChem CID 175296364) has the molecular formula C32H36N4O6S2 and a molecular weight of 636.80 g/mol. Its IUPAC name is [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid
• PubChem CID: 175296364
• Molecular Formula: C32H36N4O6S2
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.21
• IUPAC Name: [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)C(C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1)C(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C32H36N4O6S2/c1-32(2,3)27(23-13-9-6-10-14-23)28(36(4)31(38)39)29(37)33-25(19-21-15-17-24(18-16-21)35-44(40,41)42)30-34-26(20-43-30)22-11-7-5-8-12-22/h5-18,20,25,27-28,35H,19H2,1-4H3,(H,33,37)(H,38,39)(H,40,41,42)
• InChIKey: QATFWKYPGMSKMQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 148.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid?

The IUPAC name of [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid (CID 175296364) is [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid?

The canonical SMILES for [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid is CN(C(=O)O)C(C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccccc2)cs1)C(c1ccccc1)C(C)(C)C.

What is the InChIKey of [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid?

The InChIKey is QATFWKYPGMSKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6S2/c1-32(2,3)27(23-13-9-6-10-14-23)28(36(4)31(38)39)29(37)33-25(19-21-15-17-24(18-16-21)35-44(40,41)42)30-34-26(20-43-30)22-11-7-5-8-12-22/h5-18,20,25,27-28,35H,19H2,1-4H3,(H,33,37)(H,38,39)(H,40,41,42).

What are the key properties of [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid?

[4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid has a molecular weight of 636.80 g/mol, XLogP of 6.23, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-dimethyl-1-oxo-3-phenyl-1-[[1-(4-phenyl-1,3-thiazol-2-yl)-2-[4-(sulfoamino)phenyl]ethyl]amino]pentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 175296364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).