tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

C33H41N7O6S — CID 118374254

About tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (PubChem CID 118374254) has the molecular formula C33H41N7O6S and a molecular weight of 663.80 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
• PubChem CID: 118374254
• Molecular Formula: C33H41N7O6S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.28
• IUPAC Name: tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCC3=CC=C(NC(=O)C(O)(CO)c4ccccc4)NN3)s2)c1
• InChI: InChI=1S/C33H41N7O6S/c1-32(2,3)46-31(44)34-20-23-11-9-10-22(18-23)19-27(42)36-30-40-39-28(47-30)15-8-7-14-25-16-17-26(38-37-25)35-29(43)33(45,21-41)24-12-5-4-6-13-24/h4-6,9-13,16-18,37-38,41,45H,7-8,14-15,19-21H2,1-3H3,(H,34,44)(H,35,43)(H,36,40,42)
• InChIKey: ZYVIHCMTHFWUKZ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 186.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate (CID 118374254) is tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCC3=CC=C(NC(=O)C(O)(CO)c4ccccc4)NN3)s2)c1.

What is the InChIKey of tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

The InChIKey is ZYVIHCMTHFWUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O6S/c1-32(2,3)46-31(44)34-20-23-11-9-10-22(18-23)19-27(42)36-30-40-39-28(47-30)15-8-7-14-25-16-17-26(38-37-25)35-29(43)33(45,21-41)24-12-5-4-6-13-24/h4-6,9-13,16-18,37-38,41,45H,7-8,14-15,19-21H2,1-3H3,(H,34,44)(H,35,43)(H,36,40,42).

What are the key properties of tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate has a molecular weight of 663.80 g/mol, XLogP of 3.29, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-[[5-[4-[6-[(2,3-dihydroxy-2-phenylpropanoyl)amino]-1,2-dihydropyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118374254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).