tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide

C39H53IN6O5S — CID 158324669

IUPACtert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide
SMILESCC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)CCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.[I-]
InChIInChI=1S/C39H52N6O5S.HI/c1-28(46)40-22-13-12-16-31(43-38(49)50-39(2,3)4)37(48)42-24-23-41-35(47)20-7-6-14-25-45-26-21-29(30-15-8-9-17-32(30)45)27-36-44(5)33-18-10-11-19-34(33)51-36;/h8-11,15,17-19,21,26-27,31H,6-7,12-14,16,20,22-25H2,1-5H3,(H3-,40,41,42,43,46,47,48,49);1H
InChIKeyUKYKXIZJDSCVJF-UHFFFAOYSA-N
MW844.86 g/mol
LogP2.66
Rot. Bonds17

About tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide

tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide (PubChem CID 158324669) has the molecular formula C39H53IN6O5S and a molecular weight of 844.86 g/mol. Its IUPAC name is tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide.

Molecular Properties

Compound Nametert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide
PubChem CID158324669
Molecular FormulaC39H53IN6O5S
Molecular Weight844.86 g/mol
Exact Mass844.28
IUPAC Nametert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide
SMILESCC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)CCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.[I-]
InChIInChI=1S/C39H52N6O5S.HI/c1-28(46)40-22-13-12-16-31(43-38(49)50-39(2,3)4)37(48)42-24-23-41-35(47)20-7-6-14-25-45-26-21-29(30-15-8-9-17-32(30)45)27-36-44(5)33-18-10-11-19-34(33)51-36;/h8-11,15,17-19,21,26-27,31H,6-7,12-14,16,20,22-25H2,1-5H3,(H3-,40,41,42,43,46,47,48,49);1H
InChIKeyUKYKXIZJDSCVJF-UHFFFAOYSA-N
XLogP2.66
TPSA132.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500844.86
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide?
The IUPAC name of tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide (CID 158324669) is tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide.
What is the SMILES notation for tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide?
The canonical SMILES for tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide is CC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)CCCCC[n+]1ccc(C=C2Sc3ccccc3N2C)c2ccccc21.[I-].
What is the InChIKey of tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide?
The InChIKey is UKYKXIZJDSCVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O5S.HI/c1-28(46)40-22-13-12-16-31(43-38(49)50-39(2,3)4)37(48)42-24-23-41-35(47)20-7-6-14-25-45-26-21-29(30-15-8-9-17-32(30)45)27-36-44(5)33-18-10-11-19-34(33)51-36;/h8-11,15,17-19,21,26-27,31H,6-7,12-14,16,20,22-25H2,1-5H3,(H3-,40,41,42,43,46,47,48,49);1H.
What are the key properties of tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide?
tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide has a molecular weight of 844.86 g/mol, XLogP of 2.66, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-acetamido-1-[2-[6-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]hexanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate iodide is sourced from PubChem (CID 158324669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).