(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

C37H57N3O2S — CID 160819443

IUPAC(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
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](CCCC)CC2
InChIInChI=1S/C37H57N3O2S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-35(41)38-33(28-30(3)4)36(42)40-37-39-32-27-26-31(24-8-6-2)29-34(32)43-37/h7,9,11-12,14-15,17-18,20-21,30-31,33H,5-6,8,10,13,16,19,22-29H2,1-4H3,(H,38,41)(H,39,40,42)/b9-7-,12-11-,15-14-,18-17-,21-20-/t31-,33+/m1/s1
InChIKeyRSXPIBQKYVUKCX-KSTOYFSKSA-N
MW607.95 g/mol
LogP9.83
Rot. Bonds21

About (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

(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 (PubChem CID 160819443) has the molecular formula C37H57N3O2S and a molecular weight of 607.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160819443
Molecular FormulaC37H57N3O2S
Molecular Weight607.95 g/mol
Exact Mass607.42
IUPAC Name(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
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](CCCC)CC2
InChIInChI=1S/C37H57N3O2S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-35(41)38-33(28-30(3)4)36(42)40-37-39-32-27-26-31(24-8-6-2)29-34(32)43-37/h7,9,11-12,14-15,17-18,20-21,30-31,33H,5-6,8,10,13,16,19,22-29H2,1-4H3,(H,38,41)(H,39,40,42)/b9-7-,12-11-,15-14-,18-17-,21-20-/t31-,33+/m1/s1
InChIKeyRSXPIBQKYVUKCX-KSTOYFSKSA-N
XLogP9.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.95
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-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 with MolForge

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Related Compounds

(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
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
(2S)-2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 119713639
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
methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
CID 126722993
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
2-[(3-bromophenyl)methylsulfonyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 52817496
N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
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
3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 97027434
methyl 2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4-methylpentanoate
CID 72539769
2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(oxan-4-yl)acetamide
CID 120786534

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CCCC)CC2.
What is the InChIKey of (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?
The InChIKey is RSXPIBQKYVUKCX-KSTOYFSKSA-N. The full InChI is InChI=1S/C37H57N3O2S/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-35(41)38-33(28-30(3)4)36(42)40-37-39-32-27-26-31(24-8-6-2)29-34(32)43-37/h7,9,11-12,14-15,17-18,20-21,30-31,33H,5-6,8,10,13,16,19,22-29H2,1-4H3,(H,38,41)(H,39,40,42)/b9-7-,12-11-,15-14-,18-17-,21-20-/t31-,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 607.95 g/mol, XLogP of 9.83, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160819443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).