(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide

C31H37ClN4O4 — CID 71185702

About (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide

(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide (PubChem CID 71185702) has the molecular formula C31H37ClN4O4 and a molecular weight of 565.11 g/mol. Its IUPAC name is (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 71185702
• Molecular Formula: C31H37ClN4O4
• Molecular Weight: 565.11 g/mol
• Exact Mass: 564.25
• IUPAC Name: (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2Cl)cc1
• InChI: InChI=1S/C31H37ClN4O4/c1-3-29(37)35-28(18-22-11-14-25(15-12-22)40-4-2)31(39)36-27(17-21-8-6-5-7-9-21)30(38)34-20-24-13-10-23(19-33)16-26(24)32/h5-16,27-28H,3-4,17-20,33H2,1-2H3,(H,34,38)(H,35,37)(H,36,39)/t27-,28+/m0/s1
• InChIKey: ANPYKKLCIGJLNM-WUFINQPMSA-N
• XLogP: 3.68
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.11
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide (CID 71185702) is (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide is CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2Cl)cc1.

What is the InChIKey of (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?

The InChIKey is ANPYKKLCIGJLNM-WUFINQPMSA-N. The full InChI is InChI=1S/C31H37ClN4O4/c1-3-29(37)35-28(18-22-11-14-25(15-12-22)40-4-2)31(39)36-27(17-21-8-6-5-7-9-21)30(38)34-20-24-13-10-23(19-33)16-26(24)32/h5-16,27-28H,3-4,17-20,33H2,1-2H3,(H,34,38)(H,35,37)(H,36,39)/t27-,28+/m0/s1.

What are the key properties of (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide?

(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 565.11 g/mol, XLogP of 3.68, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 71185702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).