(E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide

C31H36N4O3 — CID 165180703

About (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide

(E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide (PubChem CID 165180703) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide.

Molecular Properties

• Compound Name: (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide
• PubChem CID: 165180703
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide
• SMILES: CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1
• InChI: InChI=1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1
• InChIKey: RVVSAVHSOSLVLN-CFHHOXAGSA-N
• XLogP: 3.15
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide?

The IUPAC name of (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide (CID 165180703) is (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide.

What is the SMILES notation for (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide?

The canonical SMILES for (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide is CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1.

What is the InChIKey of (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide?

The InChIKey is RVVSAVHSOSLVLN-CFHHOXAGSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1.

What are the key properties of (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide?

(E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide has a molecular weight of 512.65 g/mol, XLogP of 3.15, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R)-2-[[2-(benzylamino)acetyl]amino]-N-[(2S)-1-(methylamino)-3-(4-methylphenyl)-1-oxopropan-2-yl]-5-phenylpent-4-enamide is sourced from PubChem (CID 165180703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).