5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C36H54N8O11 — CID 90899092

About 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 90899092) has the molecular formula C36H54N8O11 and a molecular weight of 774.87 g/mol. Its IUPAC name is 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 90899092
• Molecular Formula: C36H54N8O11
• Molecular Weight: 774.87 g/mol
• Exact Mass: 774.39
• IUPAC Name: 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)=CC(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)N1CCC(N)C1=O)C(C)O)C(C)C)C(=O)NC(C)C(N)=O
• InChI: InChI=1S/C36H54N8O11/c1-17(2)15-25(32(51)39-19(5)30(38)49)41-31(50)24(11-12-27(47)48)40-34(53)28(18(3)4)42-35(54)29(20(6)45)43-33(52)26(44-14-13-23(37)36(44)55)16-21-7-9-22(46)10-8-21/h7-10,15,18-20,23-26,28-29,45-46H,11-14,16,37H2,1-6H3,(H2,38,49)(H,39,51)(H,40,53)(H,41,50)(H,42,54)(H,43,52)(H,47,48)
• InChIKey: VMPDOLRWAODODY-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 312.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.87
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 90899092) is 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC(C)=CC(NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)N1CCC(N)C1=O)C(C)O)C(C)C)C(=O)NC(C)C(N)=O.

What is the InChIKey of 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is VMPDOLRWAODODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8O11/c1-17(2)15-25(32(51)39-19(5)30(38)49)41-31(50)24(11-12-27(47)48)40-34(53)28(18(3)4)42-35(54)29(20(6)45)43-33(52)26(44-14-13-23(37)36(44)55)16-21-7-9-22(46)10-8-21/h7-10,15,18-20,23-26,28-29,45-46H,11-14,16,37H2,1-6H3,(H2,38,49)(H,39,51)(H,40,53)(H,41,50)(H,42,54)(H,43,52)(H,47,48).

What are the key properties of 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 774.87 g/mol, XLogP of -2.34, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(1-amino-1-oxopropan-2-yl)amino]-4-methyl-1-oxopent-3-en-2-yl]amino]-4-[[2-[[2-[[2-(3-amino-2-oxopyrrolidin-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90899092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).