(3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid

C26H21N3O10S2 — CID 146385444

About (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid

(3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid (PubChem CID 146385444) has the molecular formula C26H21N3O10S2 and a molecular weight of 599.60 g/mol. Its IUPAC name is (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid
• PubChem CID: 146385444
• Molecular Formula: C26H21N3O10S2
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.07
• IUPAC Name: (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid
• SMILES: O=C1c2ccccc2-c2onc3c(N4CCC[C@H](C(=O)O)C4)cc(Nc4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c1c23
• InChI: InChI=1S/C26H21N3O10S2/c30-24-15-5-1-2-6-16(15)25-22-21(24)18(27-17-10-14(40(33,34)35)7-8-20(17)41(36,37)38)11-19(23(22)28-39-25)29-9-3-4-13(12-29)26(31)32/h1-2,5-8,10-11,13,27H,3-4,9,12H2,(H,31,32)(H,33,34,35)(H,36,37,38)/t13-/m0/s1
• InChIKey: GWYLZFWMZGLJAV-ZDUSSCGKSA-N
• XLogP: 3.58
• TPSA: 204.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid (CID 146385444) is (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid is O=C1c2ccccc2-c2onc3c(N4CCC[C@H](C(=O)O)C4)cc(Nc4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c1c23.

What is the InChIKey of (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid?

The InChIKey is GWYLZFWMZGLJAV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H21N3O10S2/c30-24-15-5-1-2-6-16(15)25-22-21(24)18(27-17-10-14(40(33,34)35)7-8-20(17)41(36,37)38)11-19(23(22)28-39-25)29-9-3-4-13(12-29)26(31)32/h1-2,5-8,10-11,13,27H,3-4,9,12H2,(H,31,32)(H,33,34,35)(H,36,37,38)/t13-/m0/s1.

What are the key properties of (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid?

(3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid has a molecular weight of 599.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[10-(2,5-disulfoanilino)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146385444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).