tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate

C28H41N3O6 — CID 71210932

About tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate

tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate (PubChem CID 71210932) has the molecular formula C28H41N3O6 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate
• PubChem CID: 71210932
• Molecular Formula: C28H41N3O6
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.30
• IUPAC Name: tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate
• SMILES: COc1ccc2c3c1OC1CC(O)C=CC31CCN(C(=O)NCCCCCCNC(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C28H41N3O6/c1-27(2,3)37-26(34)30-15-8-6-5-7-14-29-25(33)31-16-13-28-12-11-20(32)17-22(28)36-24-21(35-4)10-9-19(18-31)23(24)28/h9-12,20,22,32H,5-8,13-18H2,1-4H3,(H,29,33)(H,30,34)
• InChIKey: YHTBMCGGMYFZPK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate?

The IUPAC name of tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate (CID 71210932) is tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate is COc1ccc2c3c1OC1CC(O)C=CC31CCN(C(=O)NCCCCCCNC(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate?

The InChIKey is YHTBMCGGMYFZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O6/c1-27(2,3)37-26(34)30-15-8-6-5-7-14-29-25(33)31-16-13-28-12-11-20(32)17-22(28)36-24-21(35-4)10-9-19(18-31)23(24)28/h9-12,20,22,32H,5-8,13-18H2,1-4H3,(H,29,33)(H,30,34).

What are the key properties of tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate?

tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate has a molecular weight of 515.65 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate is sourced from PubChem (CID 71210932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).