(2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid

C24H30N4O6 — CID 177315807

About (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid (PubChem CID 177315807) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
• PubChem CID: 177315807
• Molecular Formula: C24H30N4O6
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.22
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
• SMILES: CC#CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC)C(=O)O
• InChI: InChI=1S/C24H30N4O6/c1-3-8-21(30)28-14-7-11-19(28)23(32)27-18(15-16-9-5-4-6-10-16)22(31)26-17(24(33)34)12-13-20(29)25-2/h4-6,9-10,17-19H,7,11-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,32)(H,33,34)/t17-,18-,19-/m0/s1
• InChIKey: VYKHGXTWFBLVHH-FHWLQOOXSA-N
• XLogP: -0.18
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	4
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 (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid (CID 177315807) is (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid is CC#CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?

The InChIKey is VYKHGXTWFBLVHH-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-3-8-21(30)28-14-7-11-19(28)23(32)27-18(15-16-9-5-4-6-10-16)22(31)26-17(24(33)34)12-13-20(29)25-2/h4-6,9-10,17-19H,7,11-15H2,1-2H3,(H,25,29)(H,26,31)(H,27,32)(H,33,34)/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 470.53 g/mol, XLogP of -0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 177315807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).