3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide

C34H34F3N5O4 — CID 140648361

About 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide

3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide (PubChem CID 140648361) has the molecular formula C34H34F3N5O4 and a molecular weight of 633.67 g/mol. Its IUPAC name is 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide
• PubChem CID: 140648361
• Molecular Formula: C34H34F3N5O4
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.26
• IUPAC Name: 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide
• SMILES: CCOc1ccc(C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)c2c(F)nc(F)c(F)c2C(N)=O)cc1
• InChI: InChI=1S/C34H34F3N5O4/c1-2-46-24-14-12-21(13-15-24)16-25(27-28(32(39)43)29(35)31(37)42-30(27)36)33(44)41-26(17-20-6-4-3-5-7-20)34(45)40-19-23-10-8-22(18-38)9-11-23/h3-15,25-26H,2,16-19,38H2,1H3,(H2,39,43)(H,40,45)(H,41,44)/t25-,26+/m1/s1
• InChIKey: WIZPZJWNINUQEH-FTJBHMTQSA-N
• XLogP: 3.83
• TPSA: 149.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide?

The IUPAC name of 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide (CID 140648361) is 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide.

What is the SMILES notation for 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide?

The canonical SMILES for 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide is CCOc1ccc(C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)c2c(F)nc(F)c(F)c2C(N)=O)cc1.

What is the InChIKey of 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide?

The InChIKey is WIZPZJWNINUQEH-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H34F3N5O4/c1-2-46-24-14-12-21(13-15-24)16-25(27-28(32(39)43)29(35)31(37)42-30(27)36)33(44)41-26(17-20-6-4-3-5-7-20)34(45)40-19-23-10-8-22(18-38)9-11-23/h3-15,25-26H,2,16-19,38H2,1H3,(H2,39,43)(H,40,45)(H,41,44)/t25-,26+/m1/s1.

What are the key properties of 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide?

3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide has a molecular weight of 633.67 g/mol, XLogP of 3.83, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5,6-trifluoropyridine-4-carboxamide is sourced from PubChem (CID 140648361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).