(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid

C26H33N3O4S — CID 59902450

About (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid

(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid (PubChem CID 59902450) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
• PubChem CID: 59902450
• Molecular Formula: C26H33N3O4S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.22
• IUPAC Name: (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid
• SMILES: CC[C@@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCC1
• InChI: InChI=1S/C26H33N3O4S/c1-3-17(2)22(34)23(30)29-26(12-4-5-13-26)25(33)28-21(24(31)32)15-18-8-10-19(11-9-18)20-7-6-14-27-16-20/h6-11,14,16-17,21-22,34H,3-5,12-13,15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t17-,21+,22+/m1/s1
• InChIKey: HQXSFKQCUVYJPH-WTNAPCKOSA-N
• XLogP: 3.63
• TPSA: 108.39 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	483.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid (CID 59902450) is (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid is CC[C@@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)cc2)C(=O)O)CCCC1.

What is the InChIKey of (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?

The InChIKey is HQXSFKQCUVYJPH-WTNAPCKOSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-3-17(2)22(34)23(30)29-26(12-4-5-13-26)25(33)28-21(24(31)32)15-18-8-10-19(11-9-18)20-7-6-14-27-16-20/h6-11,14,16-17,21-22,34H,3-5,12-13,15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t17-,21+,22+/m1/s1.

What are the key properties of (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid?

(2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid has a molecular weight of 483.63 g/mol, XLogP of 3.63, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[[(2S,3R)-3-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-pyridin-3-ylphenyl)propanoic acid is sourced from PubChem (CID 59902450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).