(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C27H29N3O7 — CID 50992043

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 50992043) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 50992043
• Molecular Formula: C27H29N3O7
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(C#Cc2ccccc2)cc1
• InChI: InChI=1S/C27H29N3O7/c28-26(36)21(13-16-24(32)33)30-27(37)22(14-17-25(34)35)29-23(31)15-12-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-11,21-22H,12-17H2,(H2,28,36)(H,29,31)(H,30,37)(H,32,33)(H,34,35)/t21-,22-/m0/s1
• InChIKey: AVFCHUYQSZAIFE-VXKWHMMOSA-N
• XLogP: 1.20
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 50992043) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(C#Cc2ccccc2)cc1.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is AVFCHUYQSZAIFE-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H29N3O7/c28-26(36)21(13-16-24(32)33)30-27(37)22(14-17-25(34)35)29-23(31)15-12-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18/h1-5,8-11,21-22H,12-17H2,(H2,28,36)(H,29,31)(H,30,37)(H,32,33)(H,34,35)/t21-,22-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 507.54 g/mol, XLogP of 1.20, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 50992043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).