N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid

C74H76IN12O11S3- — CID 160870036

About N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid (PubChem CID 160870036) has the molecular formula C74H76IN12O11S3- and a molecular weight of 1532.60 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid
• PubChem CID: 160870036
• Molecular Formula: C74H76IN12O11S3-
• Molecular Weight: 1532.60 g/mol
• Exact Mass: 1531.40
• IUPAC Name: N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid
• SMILES: NCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)c1ccccn1
• InChI: InChI=1S/C27H26N4O4S.C22H25IN3O3S.C19H20N4O2S.C6H5NO2/c32-24(26-31-20-12-4-5-15-23(20)36-26)21(30-25(33)22-14-7-8-16-28-22)13-6-9-17-29-27(34)35-18-19-10-2-1-3-11-19;24-23-14-17(20(27)21-26-18-11-4-5-12-19(18)30-21)10-6-7-13-25-22(28)29-15-16-8-2-1-3-9-16;20-11-5-3-8-14(22-18(25)15-9-4-6-12-21-15)17(24)19-23-13-7-1-2-10-16(13)26-19;8-6(9)5-3-1-2-4-7-5/h1-5,7-8,10-12,14-16,21H,6,9,13,17-18H2,(H,29,34)(H,30,33);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-2,4,6-7,9-10,12,14H,3,5,8,11,20H2,(H,22,25);1-4H,(H,8,9)/q;-1;;/t21-;17-;14-;/m010./s1
• InChIKey: WHDLOAZGBHFDHF-CWRUMPRISA-N
• XLogP: 9.51
• TPSA: 352.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1532.60
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid?

The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid (CID 160870036) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid.

What is the SMILES notation for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid?

The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid is NCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)c1ccccn1.

What is the InChIKey of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid?

The InChIKey is WHDLOAZGBHFDHF-CWRUMPRISA-N. The full InChI is InChI=1S/C27H26N4O4S.C22H25IN3O3S.C19H20N4O2S.C6H5NO2/c32-24(26-31-20-12-4-5-15-23(20)36-26)21(30-25(33)22-14-7-8-16-28-22)13-6-9-17-29-27(34)35-18-19-10-2-1-3-11-19;24-23-14-17(20(27)21-26-18-11-4-5-12-19(18)30-21)10-6-7-13-25-22(28)29-15-16-8-2-1-3-9-16;20-11-5-3-8-14(22-18(25)15-9-4-6-12-21-15)17(24)19-23-13-7-1-2-10-16(13)26-19;8-6(9)5-3-1-2-4-7-5/h1-5,7-8,10-12,14-16,21H,6,9,13,17-18H2,(H,29,34)(H,30,33);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-2,4,6-7,9-10,12,14H,3,5,8,11,20H2,(H,22,25);1-4H,(H,8,9)/q;-1;;/t21-;17-;14-;/m010./s1.

What are the key properties of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid?

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid has a molecular weight of 1532.60 g/mol, XLogP of 9.51, 31 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-(pyridine-2-carbonylamino)hexyl]carbamate;pyridine-2-carboxylic acid is sourced from PubChem (CID 160870036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).