(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide

C23H32N4O5S — CID 54489615

About (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 54489615) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 54489615
• Molecular Formula: C23H32N4O5S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.21
• IUPAC Name: (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNCCCC(=O)[C@@H](S)CCn1c(O)ccc1O
• InChI: InChI=1S/C23H32N4O5S/c1-24-23(32)17(14-16-6-3-2-4-7-16)26-20(29)15-25-12-5-8-18(28)19(33)11-13-27-21(30)9-10-22(27)31/h2-4,6-7,9-10,17,19,25,30-31,33H,5,8,11-15H2,1H3,(H,24,32)(H,26,29)/t17-,19-/m0/s1
• InChIKey: JLPGLDABUBMSHU-HKUYNNGSSA-N
• XLogP: 1.00
• TPSA: 132.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 54489615) is (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNCCCC(=O)[C@@H](S)CCn1c(O)ccc1O.

What is the InChIKey of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is JLPGLDABUBMSHU-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-24-23(32)17(14-16-6-3-2-4-7-16)26-20(29)15-25-12-5-8-18(28)19(33)11-13-27-21(30)9-10-22(27)31/h2-4,6-7,9-10,17,19,25,30-31,33H,5,8,11-15H2,1H3,(H,24,32)(H,26,29)/t17-,19-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

(2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 476.60 g/mol, XLogP of 1.00, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(5S)-7-(2,5-dihydroxypyrrol-1-yl)-4-oxo-5-sulfanylheptyl]amino]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 54489615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).