(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid

C32H32N4O6 — CID 54457858

About (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 54457858) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 54457858
• Molecular Formula: C32H32N4O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.23
• IUPAC Name: (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid
• SMILES: COc1cc([C@H](Nc2ccc(C(N)=NO)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H32N4O6/c1-41-28-19-24(14-17-27(28)42-20-22-10-6-3-7-11-22)29(34-25-15-12-23(13-16-25)30(33)36-40)31(37)35-26(32(38)39)18-21-8-4-2-5-9-21/h2-17,19,26,29,34,40H,18,20H2,1H3,(H2,33,36)(H,35,37)(H,38,39)/t26-,29-/m0/s1
• InChIKey: WZMJKTUYQDKZKN-WNJJXGMVSA-N
• XLogP: 4.33
• TPSA: 155.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid (CID 54457858) is (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid is COc1cc([C@H](Nc2ccc(C(N)=NO)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1OCc1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is WZMJKTUYQDKZKN-WNJJXGMVSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-41-28-19-24(14-17-27(28)42-20-22-10-6-3-7-11-22)29(34-25-15-12-23(13-16-25)30(33)36-40)31(37)35-26(32(38)39)18-21-8-4-2-5-9-21/h2-17,19,26,29,34,40H,18,20H2,1H3,(H2,33,36)(H,35,37)(H,38,39)/t26-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 568.63 g/mol, XLogP of 4.33, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54457858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).