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

C74H91IN9O14S3- — CID 158076689

IUPACN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid
SMILESNCCCC[C@H](NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)C1CCCOC1
InChIInChI=1S/C27H31N3O5S.C22H25IN3O3S.C19H25N3O3S.C6H10O3/c31-24(26-30-21-12-4-5-14-23(21)36-26)22(29-25(32)20-11-8-16-34-18-20)13-6-7-15-28-27(33)35-17-19-9-2-1-3-10-19;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;20-10-4-3-8-15(21-18(24)13-6-5-11-25-12-13)17(23)19-22-14-7-1-2-9-16(14)26-19;7-6(8)5-2-1-3-9-4-5/h1-5,9-10,12,14,20,22H,6-8,11,13,15-18H2,(H,28,33)(H,29,32);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-2,7,9,13,15H,3-6,8,10-12,20H2,(H,21,24);5H,1-4H2,(H,7,8)/q;-1;;/t20?,22-;17-;13?,15-;/m010./s1
InChIKeyIWRNOZZAPPTBEQ-SSDGZCDNSA-N
MW1553.70 g/mol
LogP8.66
Rot. Bonds31

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

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid (PubChem CID 158076689) has the molecular formula C74H91IN9O14S3- and a molecular weight of 1553.70 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid
PubChem CID158076689
Molecular FormulaC74H91IN9O14S3-
Molecular Weight1553.70 g/mol
Exact Mass1552.49
IUPAC NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid
SMILESNCCCC[C@H](NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)C1CCCOC1
InChIInChI=1S/C27H31N3O5S.C22H25IN3O3S.C19H25N3O3S.C6H10O3/c31-24(26-30-21-12-4-5-14-23(21)36-26)22(29-25(32)20-11-8-16-34-18-20)13-6-7-15-28-27(33)35-17-19-9-2-1-3-10-19;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;20-10-4-3-8-15(21-18(24)13-6-5-11-25-12-13)17(23)19-22-14-7-1-2-9-16(14)26-19;7-6(8)5-2-1-3-9-4-5/h1-5,9-10,12,14,20,22H,6-8,11,13,15-18H2,(H,28,33)(H,29,32);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-2,7,9,13,15H,3-6,8,10-12,20H2,(H,21,24);5H,1-4H2,(H,7,8)/q;-1;;/t20?,22-;17-;13?,15-;/m010./s1
InChIKeyIWRNOZZAPPTBEQ-SSDGZCDNSA-N
XLogP8.66
TPSA341.77 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.70
LogP ≤ 58.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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'}

Analyze N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid?
The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid (CID 158076689) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid.
What is the SMILES notation for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid?
The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid is NCCCC[C@H](NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1.N[I-]C[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1.O=C(NCCCC[C@H](NC(=O)C1CCCOC1)C(=O)c1nc2ccccc2s1)OCc1ccccc1.O=C(O)C1CCCOC1.
What is the InChIKey of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid?
The InChIKey is IWRNOZZAPPTBEQ-SSDGZCDNSA-N. The full InChI is InChI=1S/C27H31N3O5S.C22H25IN3O3S.C19H25N3O3S.C6H10O3/c31-24(26-30-21-12-4-5-14-23(21)36-26)22(29-25(32)20-11-8-16-34-18-20)13-6-7-15-28-27(33)35-17-19-9-2-1-3-10-19;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;20-10-4-3-8-15(21-18(24)13-6-5-11-25-12-13)17(23)19-22-14-7-1-2-9-16(14)26-19;7-6(8)5-2-1-3-9-4-5/h1-5,9-10,12,14,20,22H,6-8,11,13,15-18H2,(H,28,33)(H,29,32);1-5,8-9,11-12,17H,6-7,10,13-15,24H2,(H,25,28);1-2,7,9,13,15H,3-6,8,10-12,20H2,(H,21,24);5H,1-4H2,(H,7,8)/q;-1;;/t20?,22-;17-;13?,15-;/m010./s1.
What are the key properties of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid?
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid has a molecular weight of 1553.70 g/mol, XLogP of 8.66, 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]oxane-3-carboxamide;benzyl N-[(5S)-5-(aminoiodanuidylmethyl)-6-(1,3-benzothiazol-2-yl)-6-oxohexyl]carbamate;benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-5-(oxane-3-carbonylamino)-6-oxohexyl]carbamate;oxane-3-carboxylic acid is sourced from PubChem (CID 158076689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).