N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

C32H55N7O7 — CID 123686118

About N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide

N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 123686118) has the molecular formula C32H55N7O7 and a molecular weight of 649.83 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• PubChem CID: 123686118
• Molecular Formula: C32H55N7O7
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.42
• IUPAC Name: N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(C)(C)OCCC(C)(C)OCCNN)C(=O)NCC(N)=O
• InChI: InChI=1S/C32H55N7O7/c1-22(2)18-24(29(43)36-20-26(33)40)39-30(44)25(19-23-10-8-7-9-11-23)38-28(42)21-35-27(41)12-13-31(3,4)45-16-14-32(5,6)46-17-15-37-34/h7-11,22,24-25,37H,12-21,34H2,1-6H3,(H2,33,40)(H,35,41)(H,36,43)(H,38,42)(H,39,44)
• InChIKey: VLKCAEMGNFFAJU-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 216.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 123686118) is N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CCC(C)(C)OCCC(C)(C)OCCNN)C(=O)NCC(N)=O.

What is the InChIKey of N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

The InChIKey is VLKCAEMGNFFAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N7O7/c1-22(2)18-24(29(43)36-20-26(33)40)39-30(44)25(19-23-10-8-7-9-11-23)38-28(42)21-35-27(41)12-13-31(3,4)45-16-14-32(5,6)46-17-15-37-34/h7-11,22,24-25,37H,12-21,34H2,1-6H3,(H2,33,40)(H,35,41)(H,36,43)(H,38,42)(H,39,44).

What are the key properties of N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide?

N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 649.83 g/mol, XLogP of 0.19, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-2-[[2-[[2-[[4-[3-(2-hydrazinylethoxy)-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 123686118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).