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

C27H43IN6O6S3 — CID 10078911

About 3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide (PubChem CID 10078911) has the molecular formula C27H43IN6O6S3 and a molecular weight of 770.78 g/mol. Its IUPAC name is 3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
• PubChem CID: 10078911
• Molecular Formula: C27H43IN6O6S3
• Molecular Weight: 770.78 g/mol
• Exact Mass: 770.15
• IUPAC Name: 3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)[C@@H](C)C(=O)NCC(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1.[I-]
• InChI: InChI=1S/C27H42N6O6S3.HI/c1-16(22(35)17(2)31-26(38)39-27(3,4)5)23(36)30-13-20(34)28-11-9-21-32-19(15-40-21)25-33-18(14-41-25)24(37)29-10-8-12-42(6)7;/h14-17,22,35H,8-13H2,1-7H3,(H3-,28,29,30,31,34,36,37,38);1H/t16-,17-,22-;/m1./s1
• InChIKey: GKSGBOWOBUEATC-RJXCCNGYSA-N
• XLogP: -1.05
• TPSA: 171.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.78
LogP ≤ 5	-1.05
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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide (CID 10078911) is 3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide is C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)[C@@H](C)C(=O)NCC(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1.[I-].

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

The InChIKey is GKSGBOWOBUEATC-RJXCCNGYSA-N. The full InChI is InChI=1S/C27H42N6O6S3.HI/c1-16(22(35)17(2)31-26(38)39-27(3,4)5)23(36)30-13-20(34)28-11-9-21-32-19(15-40-21)25-33-18(14-41-25)24(37)29-10-8-12-42(6)7;/h14-17,22,35H,8-13H2,1-7H3,(H3-,28,29,30,31,34,36,37,38);1H/t16-,17-,22-;/m1./s1.

What are the key properties of 3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide has a molecular weight of 770.78 g/mol, XLogP of -1.05, 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,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide is sourced from PubChem (CID 10078911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).