N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide

C31H44N6O3S — CID 155261299

IUPACN-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1C=C(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(O)Cc3cccc(CC(C)(C)O)c3)s2)C=CC1
InChIInChI=1S/C31H44N6O3S/c1-21-8-6-9-22(16-21)18-27(38)34-26(33)15-14-25(32)12-4-5-13-29-36-37-30(41-29)35-28(39)19-23-10-7-11-24(17-23)20-31(2,3)40/h6-7,9-11,14-17,21,28,39-40H,4-5,8,12-13,18-20,32-33H2,1-3H3,(H,34,38)(H,35,37)/b25-14-,26-15+
InChIKeyMLWHBUWJUFAXLR-ACZYEWCVSA-N
MW580.80 g/mol
LogP4.21
Rot. Bonds15

About N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide

N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide (PubChem CID 155261299) has the molecular formula C31H44N6O3S and a molecular weight of 580.80 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide
PubChem CID155261299
Molecular FormulaC31H44N6O3S
Molecular Weight580.80 g/mol
Exact Mass580.32
IUPAC NameN-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide
SMILESCC1C=C(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(O)Cc3cccc(CC(C)(C)O)c3)s2)C=CC1
InChIInChI=1S/C31H44N6O3S/c1-21-8-6-9-22(16-21)18-27(38)34-26(33)15-14-25(32)12-4-5-13-29-36-37-30(41-29)35-28(39)19-23-10-7-11-24(17-23)20-31(2,3)40/h6-7,9-11,14-17,21,28,39-40H,4-5,8,12-13,18-20,32-33H2,1-3H3,(H,34,38)(H,35,37)/b25-14-,26-15+
InChIKeyMLWHBUWJUFAXLR-ACZYEWCVSA-N
XLogP4.21
TPSA159.41 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide?
The IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide (CID 155261299) is N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide.
What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide?
The canonical SMILES for N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide is CC1C=C(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(O)Cc3cccc(CC(C)(C)O)c3)s2)C=CC1.
What is the InChIKey of N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide?
The InChIKey is MLWHBUWJUFAXLR-ACZYEWCVSA-N. The full InChI is InChI=1S/C31H44N6O3S/c1-21-8-6-9-22(16-21)18-27(38)34-26(33)15-14-25(32)12-4-5-13-29-36-37-30(41-29)35-28(39)19-23-10-7-11-24(17-23)20-31(2,3)40/h6-7,9-11,14-17,21,28,39-40H,4-5,8,12-13,18-20,32-33H2,1-3H3,(H,34,38)(H,35,37)/b25-14-,26-15+.
What are the key properties of N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide?
N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide has a molecular weight of 580.80 g/mol, XLogP of 4.21, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1,4-diamino-8-[5-[[1-hydroxy-2-[3-(2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetamide is sourced from PubChem (CID 155261299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).