N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide

C31H44N6O3S — CID 145168313

IUPACN-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide
SMILESCC1C=C(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)CC3C=C(CC(C)(C)O)C=CC3)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/h6-7,9,11,14-17,21,23,40H,4-5,8,10,12-13,18-20,32-33H2,1-3H3,(H,34,38)(H,35,37,39)/b25-14-,26-15+
InChIKeyMSCBCZYKANDFLF-ACZYEWCVSA-N
MW580.80 g/mol
LogP4.91
Rot. Bonds14

About N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide

N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide (PubChem CID 145168313) has the molecular formula C31H44N6O3S and a molecular weight of 580.80 g/mol. Its IUPAC name is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide
PubChem CID145168313
Molecular FormulaC31H44N6O3S
Molecular Weight580.80 g/mol
Exact Mass580.32
IUPAC NameN-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide
SMILESCC1C=C(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)CC3C=C(CC(C)(C)O)C=CC3)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/h6-7,9,11,14-17,21,23,40H,4-5,8,10,12-13,18-20,32-33H2,1-3H3,(H,34,38)(H,35,37,39)/b25-14-,26-15+
InChIKeyMSCBCZYKANDFLF-ACZYEWCVSA-N
XLogP4.91
TPSA156.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.80
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide with MolForge

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Related Compounds

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
2-cyclohexa-1,5-dien-1-yl-N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(2-hydroxy-2-methylpropyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]acetamide
CID 139499592
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
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-ethylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 145168258
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144641055
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 145168262
N-[5-[(5Z,7E)-5,8-diamino-8-[(2-pyridin-2-ylacetyl)amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144640994
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
CID 74982818
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 144641034
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dihydropyridin-2-yl)acetamide
CID 166971957
N-[(1E,3Z)-1,4-diamino-8-[5-[[2-(3-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 139499556
tert-butyl N-[2-[3-[2-[[5-[(5Z,7E)-5,8-diamino-8-(methylamino)octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]ethyl]carbamate
CID 144641174

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide?
The IUPAC name of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide (CID 145168313) is N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide?
The canonical SMILES for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide is CC1C=C(CC(=O)N/C(N)=C/C=C(\N)CCCCc2nnc(NC(=O)CC3C=C(CC(C)(C)O)C=CC3)s2)C=CC1.
What is the InChIKey of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide?
The InChIKey is MSCBCZYKANDFLF-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/h6-7,9,11,14-17,21,23,40H,4-5,8,10,12-13,18-20,32-33H2,1-3H3,(H,34,38)(H,35,37,39)/b25-14-,26-15+.
What are the key properties of N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide?
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide has a molecular weight of 580.80 g/mol, XLogP of 4.91, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(3-methylcyclohexa-1,5-dien-1-yl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-[3-(2-hydroxy-2-methylpropyl)cyclohexa-2,4-dien-1-yl]acetamide is sourced from PubChem (CID 145168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).