2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid

C25H43N3O10S — CID 56996406

About 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 56996406) has the molecular formula C25H43N3O10S and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 56996406
• Molecular Formula: C25H43N3O10S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.27
• IUPAC Name: 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)OC(C)C)C(=O)OCCCC
• InChI: InChI=1S/C25H43N3O10S/c1-5-7-11-36-21(30)13-19(25(35)37-12-8-6-2)39-15-18(23(32)27-14-22(31)38-16(3)4)28-20(29)10-9-17(26)24(33)34/h16-19H,5-15,26H2,1-4H3,(H,27,32)(H,28,29)(H,33,34)
• InChIKey: XRKPKSJUTQOVQQ-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid (CID 56996406) is 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid is CCCCOC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)OC(C)C)C(=O)OCCCC.

What is the InChIKey of 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XRKPKSJUTQOVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O10S/c1-5-7-11-36-21(30)13-19(25(35)37-12-8-6-2)39-15-18(23(32)27-14-22(31)38-16(3)4)28-20(29)10-9-17(26)24(33)34/h16-19H,5-15,26H2,1-4H3,(H,27,32)(H,28,29)(H,33,34).

What are the key properties of 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 577.70 g/mol, XLogP of 0.91, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 56996406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).