2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

C25H39N5O7S — CID 18481924

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18481924) has the molecular formula C25H39N5O7S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18481924
• Molecular Formula: C25H39N5O7S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.26
• IUPAC Name: 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H39N5O7S/c1-4-14(2)21(25(36)37)30-24(35)19(13-15-5-7-16(31)8-6-15)29-23(34)18(11-12-38-3)28-22(33)17(26)9-10-20(27)32/h5-8,14,17-19,21,31H,4,9-13,26H2,1-3H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)
• InChIKey: RCWQGCCIVBQICD-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid (CID 18481924) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CCSC)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is RCWQGCCIVBQICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O7S/c1-4-14(2)21(25(36)37)30-24(35)19(13-15-5-7-16(31)8-6-15)29-23(34)18(11-12-38-3)28-22(33)17(26)9-10-20(27)32/h5-8,14,17-19,21,31H,4,9-13,26H2,1-3H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37).

What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 553.68 g/mol, XLogP of -0.13, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18481924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).