tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate

C28H34F2N6O5 — CID 134356549

About tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate

tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate (PubChem CID 134356549) has the molecular formula C28H34F2N6O5 and a molecular weight of 572.61 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
• PubChem CID: 134356549
• Molecular Formula: C28H34F2N6O5
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.26
• IUPAC Name: tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F
• InChI: InChI=1S/C28H34F2N6O5/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38)/t23-/m1/s1
• InChIKey: HEOFPBOQHLKCPT-HSZRJFAPSA-N
• XLogP: 3.45
• TPSA: 150.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate (CID 134356549) is tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F.

What is the InChIKey of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?

The InChIKey is HEOFPBOQHLKCPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H34F2N6O5/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38)/t23-/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate?

tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate has a molecular weight of 572.61 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate is sourced from PubChem (CID 134356549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).