dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide

C25H39IN6O5S3 — CID 10078616

About dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide

dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide (PubChem CID 10078616) has the molecular formula C25H39IN6O5S3 and a molecular weight of 726.73 g/mol. Its IUPAC name is dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide.

Molecular Properties

• Compound Name: dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide
• PubChem CID: 10078616
• Molecular Formula: C25H39IN6O5S3
• Molecular Weight: 726.73 g/mol
• Exact Mass: 726.12
• IUPAC Name: dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide
• SMILES: C[S+](C)CCCNC(=O)c1csc(-c2csc(CCNC(=O)CNC(=O)CCCNC(=O)OC(C)(C)C)n2)n1.[I-]
• InChI: InChI=1S/C25H38N6O5S3.HI/c1-25(2,3)36-24(35)28-10-6-8-19(32)29-14-20(33)26-12-9-21-30-18(16-37-21)23-31-17(15-38-23)22(34)27-11-7-13-39(4)5;/h15-16H,6-14H2,1-5H3,(H3-,26,27,28,29,32,33,34,35);1H
• InChIKey: BBQINMQYQLBPGN-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 151.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.73
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide?

The IUPAC name of dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide (CID 10078616) is dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide.

What is the SMILES notation for dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide?

The canonical SMILES for dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide is C[S+](C)CCCNC(=O)c1csc(-c2csc(CCNC(=O)CNC(=O)CCCNC(=O)OC(C)(C)C)n2)n1.[I-].

What is the InChIKey of dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide?

The InChIKey is BBQINMQYQLBPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O5S3.HI/c1-25(2,3)36-24(35)28-10-6-8-19(32)29-14-20(33)26-12-9-21-30-18(16-37-21)23-31-17(15-38-23)22(34)27-11-7-13-39(4)5;/h15-16H,6-14H2,1-5H3,(H3-,26,27,28,29,32,33,34,35);1H.

What are the key properties of dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide?

dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide has a molecular weight of 726.73 g/mol, XLogP of -0.65, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[[2-[2-[2-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl]sulfanium iodide is sourced from PubChem (CID 10078616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).