N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide

C35H39N5O4 — CID 154498544

About N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide

N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide (PubChem CID 154498544) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide
• PubChem CID: 154498544
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.30
• IUPAC Name: N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide
• SMILES: CCOc1ccc([C@H](CNC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccccn2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C35H39N5O4/c1-3-44-30-17-15-27(16-18-30)31(23-39-33(41)28-13-7-24(2)8-14-28)34(42)40-32(20-29-6-4-5-19-37-29)35(43)38-22-26-11-9-25(21-36)10-12-26/h4-19,31-32H,3,20-23,36H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/t31-,32-/m0/s1
• InChIKey: KFYDMFLBHNOOJW-ACHIHNKUSA-N
• XLogP: 3.80
• TPSA: 135.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide?

The IUPAC name of N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide (CID 154498544) is N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide.

What is the SMILES notation for N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide?

The canonical SMILES for N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide is CCOc1ccc([C@H](CNC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2ccccn2)C(=O)NCc2ccc(CN)cc2)cc1.

What is the InChIKey of N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide?

The InChIKey is KFYDMFLBHNOOJW-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-3-44-30-17-15-27(16-18-30)31(23-39-33(41)28-13-7-24(2)8-14-28)34(42)40-32(20-29-6-4-5-19-37-29)35(43)38-22-26-11-9-25(21-36)10-12-26/h4-19,31-32H,3,20-23,36H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/t31-,32-/m0/s1.

What are the key properties of N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide?

N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide has a molecular weight of 593.73 g/mol, XLogP of 3.80, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-2-(4-ethoxyphenyl)-3-oxopropyl]-4-methylbenzamide is sourced from PubChem (CID 154498544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).