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

C34H34F3N5O4 — CID 71185751

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide (PubChem CID 71185751) has the molecular formula C34H34F3N5O4 and a molecular weight of 633.67 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide
• PubChem CID: 71185751
• Molecular Formula: C34H34F3N5O4
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.26
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)c2cc(F)nc(F)c2F)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C34H34F3N5O4/c1-2-46-25-14-12-22(13-15-25)17-28(40-32(43)26-18-29(35)42-31(37)30(26)36)34(45)41-27(16-21-6-4-3-5-7-21)33(44)39-20-24-10-8-23(19-38)9-11-24/h3-15,18,27-28H,2,16-17,19-20,38H2,1H3,(H,39,44)(H,40,43)(H,41,45)/t27-,28+/m0/s1
• InChIKey: DCOSMQNHYNPFQB-WUFINQPMSA-N
• XLogP: 3.74
• TPSA: 135.44 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	3.74
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 N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide (CID 71185751) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide.

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

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2cc(F)nc(F)c2F)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.

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

The InChIKey is DCOSMQNHYNPFQB-WUFINQPMSA-N. The full InChI is InChI=1S/C34H34F3N5O4/c1-2-46-25-14-12-22(13-15-25)17-28(40-32(43)26-18-29(35)42-31(37)30(26)36)34(45)41-27(16-21-6-4-3-5-7-21)33(44)39-20-24-10-8-23(19-38)9-11-24/h3-15,18,27-28H,2,16-17,19-20,38H2,1H3,(H,39,44)(H,40,43)(H,41,45)/t27-,28+/m0/s1.

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide has a molecular weight of 633.67 g/mol, XLogP of 3.74, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,3,6-trifluoropyridine-4-carboxamide is sourced from PubChem (CID 71185751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).