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

C36H41N5O4 — CID 71186043

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

(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 71186043) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
• PubChem CID: 71186043
• Molecular Formula: C36H41N5O4
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.32
• IUPAC Name: (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)NCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
• InChI: InChI=1S/C36H41N5O4/c1-2-45-31-19-17-27(18-20-31)22-33(41-36(44)39-25-29-11-7-4-8-12-29)35(43)40-32(21-26-9-5-3-6-10-26)34(42)38-24-30-15-13-28(23-37)14-16-30/h3-20,32-33H,2,21-25,37H2,1H3,(H,38,42)(H,40,43)(H2,39,41,44)/t32-,33+/m0/s1
• InChIKey: HUDMDOPCYOIBRF-JHOUSYSJSA-N
• XLogP: 4.00
• TPSA: 134.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide (CID 71186043) is (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide is CCOc1ccc(C[C@@H](NC(=O)NCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.

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

The InChIKey is HUDMDOPCYOIBRF-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H41N5O4/c1-2-45-31-19-17-27(18-20-31)22-33(41-36(44)39-25-29-11-7-4-8-12-29)35(43)40-32(21-26-9-5-3-6-10-26)34(42)38-24-30-15-13-28(23-37)14-16-30/h3-20,32-33H,2,21-25,37H2,1H3,(H,38,42)(H,40,43)(H2,39,41,44)/t32-,33+/m0/s1.

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

(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 607.76 g/mol, XLogP of 4.00, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 71186043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).