methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate

C27H33N5O5S3 — CID 137411763

About methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate

methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 137411763) has the molecular formula C27H33N5O5S3 and a molecular weight of 603.79 g/mol. Its IUPAC name is methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate
• PubChem CID: 137411763
• Molecular Formula: C27H33N5O5S3
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.16
• IUPAC Name: methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate
• SMILES: COC(=O)[C@@H](NS(=O)(=O)c1cc(NC(C)=O)ccc1-c1cnc(-c2ccc(NC(=S)NC(C)C)cc2)s1)C(C)C
• InChI: InChI=1S/C27H33N5O5S3/c1-15(2)24(26(34)37-6)32-40(35,36)23-13-20(30-17(5)33)11-12-21(23)22-14-28-25(39-22)18-7-9-19(10-8-18)31-27(38)29-16(3)4/h7-16,24,32H,1-6H3,(H,30,33)(H2,29,31,38)/t24-/m0/s1
• InChIKey: XBTQSPIAZRJVIG-DEOSSOPVSA-N
• XLogP: 4.61
• TPSA: 138.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate (CID 137411763) is methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1cc(NC(C)=O)ccc1-c1cnc(-c2ccc(NC(=S)NC(C)C)cc2)s1)C(C)C.

What is the InChIKey of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate?

The InChIKey is XBTQSPIAZRJVIG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N5O5S3/c1-15(2)24(26(34)37-6)32-40(35,36)23-13-20(30-17(5)33)11-12-21(23)22-14-28-25(39-22)18-7-9-19(10-8-18)31-27(38)29-16(3)4/h7-16,24,32H,1-6H3,(H,30,33)(H2,29,31,38)/t24-/m0/s1.

What are the key properties of methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate?

methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 603.79 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[5-acetamido-2-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 137411763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).