6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid

C27H35N5O8S — CID 175716702

About 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid

6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid (PubChem CID 175716702) has the molecular formula C27H35N5O8S and a molecular weight of 589.67 g/mol. Its IUPAC name is 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid
• PubChem CID: 175716702
• Molecular Formula: C27H35N5O8S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.22
• IUPAC Name: 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(C[C@H]2COCCOCCNCCOCCOCCN2Cc2cc(N=C=S)cc(C(=O)O)n2)n1
• InChI: InChI=1S/C27H35N5O8S/c33-26(34)24-3-1-2-20(30-24)15-23-18-40-13-12-38-8-5-28-4-7-37-10-11-39-9-6-32(23)17-22-14-21(29-19-41)16-25(31-22)27(35)36/h1-3,14,16,23,28H,4-13,15,17-18H2,(H,33,34)(H,35,36)/t23-/m0/s1
• InChIKey: SIASZUMCYQALTC-QHCPKHFHSA-N
• XLogP: 1.69
• TPSA: 164.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid?

The IUPAC name of 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid (CID 175716702) is 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid?

The canonical SMILES for 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid is O=C(O)c1cccc(C[C@H]2COCCOCCNCCOCCOCCN2Cc2cc(N=C=S)cc(C(=O)O)n2)n1.

What is the InChIKey of 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid?

The InChIKey is SIASZUMCYQALTC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N5O8S/c33-26(34)24-3-1-2-20(30-24)15-23-18-40-13-12-38-8-5-28-4-7-37-10-11-39-9-6-32(23)17-22-14-21(29-19-41)16-25(31-22)27(35)36/h1-3,14,16,23,28H,4-13,15,17-18H2,(H,33,34)(H,35,36)/t23-/m0/s1.

What are the key properties of 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid?

6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid has a molecular weight of 589.67 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(6S)-6-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-isothiocyanatopyridine-2-carboxylic acid is sourced from PubChem (CID 175716702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).