N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide

C26H37N7O3S — CID 144921996

About N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide

N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide (PubChem CID 144921996) has the molecular formula C26H37N7O3S and a molecular weight of 527.70 g/mol. Its IUPAC name is N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide
• PubChem CID: 144921996
• Molecular Formula: C26H37N7O3S
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide
• SMILES: CC(=O)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CNC(=O)CC(C)C)c2)s1
• InChI: InChI=1S/C26H37N7O3S/c1-17(2)13-23(35)29-16-20-8-6-7-19(14-20)15-24(36)31-26-33-32-25(37-26)10-5-4-9-21(27)11-12-22(28)30-18(3)34/h6-8,11-12,14,17H,4-5,9-10,13,15-16,27-28H2,1-3H3,(H,29,35)(H,30,34)(H,31,33,36)/b21-11-,22-12+
• InChIKey: SNZUVFYPWGXBIH-ZCJKAFFOSA-N
• XLogP: 2.87
• TPSA: 165.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide?

The IUPAC name of N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide (CID 144921996) is N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide.

What is the SMILES notation for N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide?

The canonical SMILES for N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide is CC(=O)N/C(N)=C/C=C(\N)CCCCc1nnc(NC(=O)Cc2cccc(CNC(=O)CC(C)C)c2)s1.

What is the InChIKey of N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide?

The InChIKey is SNZUVFYPWGXBIH-ZCJKAFFOSA-N. The full InChI is InChI=1S/C26H37N7O3S/c1-17(2)13-23(35)29-16-20-8-6-7-19(14-20)15-24(36)31-26-33-32-25(37-26)10-5-4-9-21(27)11-12-22(28)30-18(3)34/h6-8,11-12,14,17H,4-5,9-10,13,15-16,27-28H2,1-3H3,(H,29,35)(H,30,34)(H,31,33,36)/b21-11-,22-12+.

What are the key properties of N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide?

N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide has a molecular weight of 527.70 g/mol, XLogP of 2.87, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[[5-[(5Z,7E)-8-acetamido-5,8-diaminoocta-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 144921996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).