N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide

C32H55N3O6 — CID 86577162

About N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide

N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide (PubChem CID 86577162) has the molecular formula C32H55N3O6 and a molecular weight of 577.81 g/mol. Its IUPAC name is N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide
• PubChem CID: 86577162
• Molecular Formula: C32H55N3O6
• Molecular Weight: 577.81 g/mol
• Exact Mass: 577.41
• IUPAC Name: N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide
• SMILES: C[C@H]1CCC2[C@@H](C)C(=O)N(CCC(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C)C3OC4(C)CCC1[C@@]23OO4
• InChI: InChI=1S/C32H55N3O6/c1-20-12-13-23-21(2)26(38)34(27-32(23)22(20)14-16-31(11,39-27)40-41-32)17-15-25(37)35(29(6,7)8)18-24(36)33-30(9,10)19-28(3,4)5/h20-23,27H,12-19H2,1-11H3,(H,33,36)/t20-,21+,22?,23?,27?,31?,32+/m0/s1
• InChIKey: XUKKOVJXJPDEGO-FBUOVEBDSA-N
• XLogP: 5.03
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide?

The IUPAC name of N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide (CID 86577162) is N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide.

What is the SMILES notation for N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide?

The canonical SMILES for N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide is C[C@H]1CCC2[C@@H](C)C(=O)N(CCC(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C)C3OC4(C)CCC1[C@@]23OO4.

What is the InChIKey of N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide?

The InChIKey is XUKKOVJXJPDEGO-FBUOVEBDSA-N. The full InChI is InChI=1S/C32H55N3O6/c1-20-12-13-23-21(2)26(38)34(27-32(23)22(20)14-16-31(11,39-27)40-41-32)17-15-25(37)35(29(6,7)8)18-24(36)33-30(9,10)19-28(3,4)5/h20-23,27H,12-19H2,1-11H3,(H,33,36)/t20-,21+,22?,23?,27?,31?,32+/m0/s1.

What are the key properties of N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide?

N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide has a molecular weight of 577.81 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]-3-[(5S,9R,13R)-1,5,9-trimethyl-10-oxo-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-11-yl]propanamide is sourced from PubChem (CID 86577162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).