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

C40H60N4O4S — CID 123169889

IUPACtert-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
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(=O)Nc1nc2c(s1)C[C@H](N(CCC)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C40H60N4O4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(45)41-30-29-37(46)43-38-42-34-28-27-33(32-35(34)49-38)44(31-7-2)39(47)48-40(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,33H,6-7,10,13,16,19,22,25-32H2,1-5H3,(H,41,45)(H,42,43,46)/t33-/m1/s1
InChIKeyAOBULQDMONNHAX-MGBGTMOVSA-N
MW693.01 g/mol
LogP9.57
Rot. Bonds21

About 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

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 (PubChem CID 123169889) has the molecular formula C40H60N4O4S and a molecular weight of 693.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123169889
Molecular FormulaC40H60N4O4S
Molecular Weight693.01 g/mol
Exact Mass692.43
IUPAC Nametert-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
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(=O)Nc1nc2c(s1)C[C@H](N(CCC)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C40H60N4O4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(45)41-30-29-37(46)43-38-42-34-28-27-33(32-35(34)49-38)44(31-7-2)39(47)48-40(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,33H,6-7,10,13,16,19,22,25-32H2,1-5H3,(H,41,45)(H,42,43,46)/t33-/m1/s1
InChIKeyAOBULQDMONNHAX-MGBGTMOVSA-N
XLogP9.57
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.01
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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

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-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
CID 169436976
N-[2-[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]-2-oxoethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 123785009
N-[(6S)-6-[methyl(propyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide
CID 160641227
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
(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
(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
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylcarbamoyl] 2-methylpropaneperoxoate
CID 175556380
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53374072
3-(benzylcarbamoylamino)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24586311
tert-butyl N-[2-[2-[(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84561067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCC(=O)Nc1nc2c(s1)C[C@H](N(CCC)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 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?
The InChIKey is AOBULQDMONNHAX-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H60N4O4S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36(45)41-30-29-37(46)43-38-42-34-28-27-33(32-35(34)49-38)44(31-7-2)39(47)48-40(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,33H,6-7,10,13,16,19,22,25-32H2,1-5H3,(H,41,45)(H,42,43,46)/t33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 693.01 g/mol, XLogP of 9.57, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123169889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).