5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid

C29H44N6O11 — CID 90278425

About 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid

5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid (PubChem CID 90278425) has the molecular formula C29H44N6O11 and a molecular weight of 652.70 g/mol. Its IUPAC name is 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
• PubChem CID: 90278425
• Molecular Formula: C29H44N6O11
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.31
• IUPAC Name: 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
• SMILES: NC(=O)C(CCCCNC(=O)c1ccc(N)cc1)NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCC(=O)O)C(=O)O
• InChI: InChI=1S/C29H44N6O11/c30-20-9-7-19(8-10-20)28(42)33-13-2-1-4-21(27(31)41)34-25(38)18-46-17-16-45-15-14-32-23(36)12-11-22(29(43)44)35-24(37)5-3-6-26(39)40/h7-10,21-22H,1-6,11-18,30H2,(H2,31,41)(H,32,36)(H,33,42)(H,34,38)(H,35,37)(H,39,40)(H,43,44)
• InChIKey: UGPRIUCZKLJUBC-UHFFFAOYSA-N
• XLogP: -1.11
• TPSA: 278.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.70
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid (CID 90278425) is 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid is NC(=O)C(CCCCNC(=O)c1ccc(N)cc1)NC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCC(=O)O)C(=O)O.

What is the InChIKey of 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid?

The InChIKey is UGPRIUCZKLJUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O11/c30-20-9-7-19(8-10-20)28(42)33-13-2-1-4-21(27(31)41)34-25(38)18-46-17-16-45-15-14-32-23(36)12-11-22(29(43)44)35-24(37)5-3-6-26(39)40/h7-10,21-22H,1-6,11-18,30H2,(H2,31,41)(H,32,36)(H,33,42)(H,34,38)(H,35,37)(H,39,40)(H,43,44).

What are the key properties of 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid?

5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid has a molecular weight of 652.70 g/mol, XLogP of -1.11, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 90278425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).