(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide

C36H56N4O2S — CID 71510138

IUPAC(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC(C)C)C(=O)Nc1nc2c(s1)C[C@H](NCCC)CC2
InChIInChI=1S/C36H56N4O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(41)38-32(27-29(3)4)35(42)40-36-39-31-25-24-30(37-26-6-2)28-33(31)43-36/h7-8,10-11,13-14,16-17,19-20,29-30,32,37H,5-6,9,12,15,18,21-28H2,1-4H3,(H,38,41)(H,39,40,42)/b8-7-,11-10-,14-13-,17-16-,20-19-/t30-,32+/m1/s1
InChIKeyCSQRMCQCPRCCHQ-CZQVSYFTSA-N
MW608.94 g/mol
LogP8.39
Rot. Bonds21

About (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide

(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 71510138) has the molecular formula C36H56N4O2S and a molecular weight of 608.94 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide
PubChem CID71510138
Molecular FormulaC36H56N4O2S
Molecular Weight608.94 g/mol
Exact Mass608.41
IUPAC Name(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC(C)C)C(=O)Nc1nc2c(s1)C[C@H](NCCC)CC2
InChIInChI=1S/C36H56N4O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(41)38-32(27-29(3)4)35(42)40-36-39-31-25-24-30(37-26-6-2)28-33(31)43-36/h7-8,10-11,13-14,16-17,19-20,29-30,32,37H,5-6,9,12,15,18,21-28H2,1-4H3,(H,38,41)(H,39,40,42)/b8-7-,11-10-,14-13-,17-16-,20-19-/t30-,32+/m1/s1
InChIKeyCSQRMCQCPRCCHQ-CZQVSYFTSA-N
XLogP8.39
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-1-[[(6R)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-4-methyl-1-oxopentan-2-yl]icosa-5,8,11,14,17-pentaenamide
CID 160819443
2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide
CID 144548103
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 123319282
tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
CID 123472109
tert-butyl N-[(6R)-2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
CID 123169889
(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide
CID 129181068
bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 137395465
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
CID 126722993
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
CID 10294259
6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
CID 11615735

Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide (CID 71510138) is (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CC(C)C)C(=O)Nc1nc2c(s1)C[C@H](NCCC)CC2.
What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is CSQRMCQCPRCCHQ-CZQVSYFTSA-N. The full InChI is InChI=1S/C36H56N4O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(41)38-32(27-29(3)4)35(42)40-36-39-31-25-24-30(37-26-6-2)28-33(31)43-36/h7-8,10-11,13-14,16-17,19-20,29-30,32,37H,5-6,9,12,15,18,21-28H2,1-4H3,(H,38,41)(H,39,40,42)/b8-7-,11-10-,14-13-,17-16-,20-19-/t30-,32+/m1/s1.
What are the key properties of (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide?
(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 608.94 g/mol, XLogP of 8.39, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 71510138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).