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

C34H38F3N5O7 — CID 162322339

About [3-[methyl(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-[methyl(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 162322339) has the molecular formula C34H38F3N5O7 and a molecular weight of 685.70 g/mol. Its IUPAC name is [3-[methyl(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-[methyl(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: 162322339
• Molecular Formula: C34H38F3N5O7
• Molecular Weight: 685.70 g/mol
• Exact Mass: 685.27
• IUPAC Name: [3-[methyl(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(C)CCC(OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H37N5O5.C2HF3O2/c1-4-16-37(2)17-15-28(24-10-6-5-7-11-24)42-32(39)34-20-23-9-8-12-25(18-23)35-31(38)36-26-13-14-27(29(19-26)40-3)30-21-33-22-41-30;3-2(4,5)1(6)7/h5-14,18-19,21-22,28H,4,15-17,20H2,1-3H3,(H,34,39)(H2,35,36,38);(H,6,7)
• InChIKey: BDYCRBKJDOTLJR-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 155.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.70
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[methyl(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-[methyl(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 162322339) is [3-[methyl(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-[methyl(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-[methyl(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(C)CCC(OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[methyl(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 BDYCRBKJDOTLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5.C2HF3O2/c1-4-16-37(2)17-15-28(24-10-6-5-7-11-24)42-32(39)34-20-23-9-8-12-25(18-23)35-31(38)36-26-13-14-27(29(19-26)40-3)30-21-33-22-41-30;3-2(4,5)1(6)7/h5-14,18-19,21-22,28H,4,15-17,20H2,1-3H3,(H,34,39)(H2,35,36,38);(H,6,7).

What are the key properties of [3-[methyl(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-[methyl(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 685.70 g/mol, XLogP of 7.33, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[methyl(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 162322339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).