N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C31H36N8O2S — CID 74982732

IUPACN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCc1nccn1Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C31H36N8O2S/c1-22-34-16-17-39(22)21-25-11-7-10-24(18-25)20-28(40)35-27(33)15-14-26(32)12-5-6-13-30-37-38-31(42-30)36-29(41)19-23-8-3-2-4-9-23/h2-4,7-11,14-18H,5-6,12-13,19-21,32-33H2,1H3,(H,35,40)(H,36,38,41)/b26-14-,27-15+
InChIKeyTWZJKITVYUIYKF-ASYRIYPMSA-N
MW584.75 g/mol
LogP3.99
Rot. Bonds14

About N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 74982732) has the molecular formula C31H36N8O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
PubChem CID74982732
Molecular FormulaC31H36N8O2S
Molecular Weight584.75 g/mol
Exact Mass584.27
IUPAC NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
SMILESCc1nccn1Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChIInChI=1S/C31H36N8O2S/c1-22-34-16-17-39(22)21-25-11-7-10-24(18-25)20-28(40)35-27(33)15-14-26(32)12-5-6-13-30-37-38-31(42-30)36-29(41)19-23-8-3-2-4-9-23/h2-4,7-11,14-18H,5-6,12-13,19-21,32-33H2,1H3,(H,35,40)(H,36,38,41)/b26-14-,27-15+
InChIKeyTWZJKITVYUIYKF-ASYRIYPMSA-N
XLogP3.99
TPSA153.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.75
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 74982732) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is Cc1nccn1Cc1cccc(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1.
What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
The InChIKey is TWZJKITVYUIYKF-ASYRIYPMSA-N. The full InChI is InChI=1S/C31H36N8O2S/c1-22-34-16-17-39(22)21-25-11-7-10-24(18-25)20-28(40)35-27(33)15-14-26(32)12-5-6-13-30-37-38-31(42-30)36-29(41)19-23-8-3-2-4-9-23/h2-4,7-11,14-18H,5-6,12-13,19-21,32-33H2,1H3,(H,35,40)(H,36,38,41)/b26-14-,27-15+.
What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 584.75 g/mol, XLogP of 3.99, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 74982732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).