tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate

C23H37N7O4S2 — CID 142294972

About tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 142294972) has the molecular formula C23H37N7O4S2 and a molecular weight of 539.73 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 142294972
• Molecular Formula: C23H37N7O4S2
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.23
• IUPAC Name: tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CC(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)s2)s1
• InChI: InChI=1S/C23H37N7O4S2/c1-13(2)12-15(31)24-20-29-27-16(35-20)10-8-9-11-17-28-30-21(36-17)26-19(32)18(14(3)4)25-22(33)34-23(5,6)7/h13-14,18H,8-12H2,1-7H3,(H,25,33)(H,24,29,31)(H,26,30,32)
• InChIKey: UMHZVTYYIGGGIM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 148.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate (CID 142294972) is tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate is CC(C)CC(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)s2)s1.

What is the InChIKey of tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is UMHZVTYYIGGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O4S2/c1-13(2)12-15(31)24-20-29-27-16(35-20)10-8-9-11-17-28-30-21(36-17)26-19(32)18(14(3)4)25-22(33)34-23(5,6)7/h13-14,18H,8-12H2,1-7H3,(H,25,33)(H,24,29,31)(H,26,30,32).

What are the key properties of tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 539.73 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-[[5-[4-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142294972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).