3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide

C26H41IN6O6S3 — CID 10395327

About 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide

3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide (PubChem CID 10395327) has the molecular formula C26H41IN6O6S3 and a molecular weight of 756.75 g/mol. Its IUPAC name is 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
• PubChem CID: 10395327
• Molecular Formula: C26H41IN6O6S3
• Molecular Weight: 756.75 g/mol
• Exact Mass: 756.13
• IUPAC Name: 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
• SMILES: C[C@@H](C(=O)NCC(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](O)CNC(=O)OC(C)(C)C.[I-]
• InChI: InChI=1S/C26H40N6O6S3.HI/c1-16(19(33)12-30-25(37)38-26(2,3)4)22(35)29-13-20(34)27-10-8-21-31-18(15-39-21)24-32-17(14-40-24)23(36)28-9-7-11-41(5)6;/h14-16,19,33H,7-13H2,1-6H3,(H3-,27,28,29,30,34,35,36,37);1H/t16-,19+;/m1./s1
• InChIKey: NHBWFJVAPMCHPJ-VWJDFLIZSA-N
• XLogP: -1.43
• TPSA: 171.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.75
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide?

The IUPAC name of 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide (CID 10395327) is 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide.

What is the SMILES notation for 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide?

The canonical SMILES for 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide is C[C@@H](C(=O)NCC(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](O)CNC(=O)OC(C)(C)C.[I-].

What is the InChIKey of 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide?

The InChIKey is NHBWFJVAPMCHPJ-VWJDFLIZSA-N. The full InChI is InChI=1S/C26H40N6O6S3.HI/c1-16(19(33)12-30-25(37)38-26(2,3)4)22(35)29-13-20(34)27-10-8-21-31-18(15-39-21)24-32-17(14-40-24)23(36)28-9-7-11-41(5)6;/h14-16,19,33H,7-13H2,1-6H3,(H3-,27,28,29,30,34,35,36,37);1H/t16-,19+;/m1./s1.

What are the key properties of 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide?

3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide has a molecular weight of 756.75 g/mol, XLogP of -1.43, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide is sourced from PubChem (CID 10395327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).