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

C25H39N6O5S3+ — CID 10078617

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

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 (PubChem CID 10078617) has the molecular formula C25H39N6O5S3+ and a molecular weight of 599.83 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.

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
• PubChem CID: 10078617
• Molecular Formula: C25H39N6O5S3+
• Molecular Weight: 599.83 g/mol
• Exact Mass: 599.21
• 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
• SMILES: C[S+](C)CCCNC(=O)c1csc(-c2csc(CCNC(=O)CNC(=O)CCCNC(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C25H38N6O5S3/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)/p+1
• InChIKey: JCKFBWJPPIFPIX-UHFFFAOYSA-O
• XLogP: 2.34
• TPSA: 151.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.83
LogP ≤ 5	2.34
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'}

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?

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 (CID 10078617) 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.

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?

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 is C[S+](C)CCCNC(=O)c1csc(-c2csc(CCNC(=O)CNC(=O)CCCNC(=O)OC(C)(C)C)n2)n1.

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?

The InChIKey is JCKFBWJPPIFPIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H38N6O5S3/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)/p+1.

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?

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 has a molecular weight of 599.83 g/mol, XLogP of 2.34, 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 is sourced from PubChem (CID 10078617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).