tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate

C35H51N7O4S — CID 144922010

About tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate (PubChem CID 144922010) has the molecular formula C35H51N7O4S and a molecular weight of 665.91 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate
• PubChem CID: 144922010
• Molecular Formula: C35H51N7O4S
• Molecular Weight: 665.91 g/mol
• Exact Mass: 665.37
• IUPAC Name: tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate
• SMILES: CC1CCC=CC1CC(=O)Nc1nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc2cccc(C(C)(C)NC(=O)OC(C)(C)C)c2)s1
• InChI: InChI=1S/C35H51N7O4S/c1-23-12-7-8-14-25(23)22-30(44)39-32-42-41-31(47-32)17-10-9-16-27(36)18-19-28(37)38-29(43)21-24-13-11-15-26(20-24)35(5,6)40-33(45)46-34(2,3)4/h8,11,13-15,18-20,23,25H,7,9-10,12,16-17,21-22,36-37H2,1-6H3,(H,38,43)(H,40,45)(H,39,42,44)/b27-18-,28-19+
• InChIKey: NSENEAOFKYDEKK-ZBPHXBQNSA-N
• XLogP: 5.94
• TPSA: 174.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.91
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate (CID 144922010) is tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate is CC1CCC=CC1CC(=O)Nc1nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc2cccc(C(C)(C)NC(=O)OC(C)(C)C)c2)s1.

What is the InChIKey of tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate?

The InChIKey is NSENEAOFKYDEKK-ZBPHXBQNSA-N. The full InChI is InChI=1S/C35H51N7O4S/c1-23-12-7-8-14-25(23)22-30(44)39-32-42-41-31(47-32)17-10-9-16-27(36)18-19-28(37)38-29(43)21-24-13-11-15-26(20-24)35(5,6)40-33(45)46-34(2,3)4/h8,11,13-15,18-20,23,25H,7,9-10,12,16-17,21-22,36-37H2,1-6H3,(H,38,43)(H,40,45)(H,39,42,44)/b27-18-,28-19+.

What are the key properties of tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate?

tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate has a molecular weight of 665.91 g/mol, XLogP of 5.94, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[2-[[(1E,3Z)-1,4-diamino-8-[5-[[2-(6-methylcyclohex-2-en-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]amino]-2-oxoethyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 144922010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).