(2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate

C25H41N5O9S — CID 123414275

About (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate (PubChem CID 123414275) has the molecular formula C25H41N5O9S and a molecular weight of 587.70 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
• PubChem CID: 123414275
• Molecular Formula: C25H41N5O9S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.26
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
• SMILES: CSCCC(NC(=O)OCC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C25H41N5O9S/c1-15(2)12-18(28-24(36)17(9-11-40-5)29-25(37)38-14-16(3)4)23(35)27-13-19(31)26-10-8-22(34)39-30-20(32)6-7-21(30)33/h6-7,15-18,32-33H,8-14H2,1-5H3,(H,26,31)(H,27,35)(H,28,36)(H,29,37)
• InChIKey: COISOKLBRUYXCV-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 197.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate (CID 123414275) is (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate is CSCCC(NC(=O)OCC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NCCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

The InChIKey is COISOKLBRUYXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O9S/c1-15(2)12-18(28-24(36)17(9-11-40-5)29-25(37)38-14-16(3)4)23(35)27-13-19(31)26-10-8-22(34)39-30-20(32)6-7-21(30)33/h6-7,15-18,32-33H,8-14H2,1-5H3,(H,26,31)(H,27,35)(H,28,36)(H,29,37).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate?

(2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate has a molecular weight of 587.70 g/mol, XLogP of 0.51, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 3-[[2-[[4-methyl-2-[[2-(2-methylpropoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 123414275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).