[3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid

C37H44F3N5O7 — CID 162333606

About [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid

[3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 162333606) has the molecular formula C37H44F3N5O7 and a molecular weight of 727.78 g/mol. Its IUPAC name is [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 162333606
• Molecular Formula: C37H44F3N5O7
• Molecular Weight: 727.78 g/mol
• Exact Mass: 727.32
• IUPAC Name: [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CCCN(CCC(OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1)c1ccccc1)CC(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H43N5O5.C2HF3O2/c1-5-17-40(23-25(2)3)18-16-31(27-11-7-6-8-12-27)45-35(42)37-21-26-10-9-13-28(19-26)38-34(41)39-29-14-15-30(32(20-29)43-4)33-22-36-24-44-33;3-2(4,5)1(6)7/h6-15,19-20,22,24-25,31H,5,16-18,21,23H2,1-4H3,(H,37,42)(H2,38,39,41);(H,6,7)
• InChIKey: HCBXPXBEFWRZAI-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 155.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.78
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid (CID 162333606) is [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid is CCCN(CCC(OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1)c1ccccc1)CC(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is HCBXPXBEFWRZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5.C2HF3O2/c1-5-17-40(23-25(2)3)18-16-31(27-11-7-6-8-12-27)45-35(42)37-21-26-10-9-13-28(19-26)38-34(41)39-29-14-15-30(32(20-29)43-4)33-22-36-24-44-33;3-2(4,5)1(6)7/h6-15,19-20,22,24-25,31H,5,16-18,21,23H2,1-4H3,(H,37,42)(H2,38,39,41);(H,6,7).

What are the key properties of [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid?

[3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 727.78 g/mol, XLogP of 8.35, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-methylpropyl(propyl)amino]-1-phenylpropyl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162333606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).