2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid

C27H37N7O7 — CID 90010551

About 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid

2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 90010551) has the molecular formula C27H37N7O7 and a molecular weight of 571.64 g/mol. Its IUPAC name is 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid
• PubChem CID: 90010551
• Molecular Formula: C27H37N7O7
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.28
• IUPAC Name: 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid
• SMILES: C#CCC(NC(=O)OC(CCC(=O)NCCCN=[N+]=[N-])c1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C27H37N7O7/c1-4-9-20(26(39)32-21(16-18(2)3)25(38)30-17-24(36)37)33-27(40)41-22(19-10-6-5-7-11-19)12-13-23(35)29-14-8-15-31-34-28/h1,5-7,10-11,18,20-22H,8-9,12-17H2,2-3H3,(H,29,35)(H,30,38)(H,32,39)(H,33,40)(H,36,37)
• InChIKey: LTANTFUPFHLLFT-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 211.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid (CID 90010551) is 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid is C#CCC(NC(=O)OC(CCC(=O)NCCCN=[N+]=[N-])c1ccccc1)C(=O)NC(CC(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is LTANTFUPFHLLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O7/c1-4-9-20(26(39)32-21(16-18(2)3)25(38)30-17-24(36)37)33-27(40)41-22(19-10-6-5-7-11-19)12-13-23(35)29-14-8-15-31-34-28/h1,5-7,10-11,18,20-22H,8-9,12-17H2,2-3H3,(H,29,35)(H,30,38)(H,32,39)(H,33,40)(H,36,37).

What are the key properties of 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid?

2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 571.64 g/mol, XLogP of 2.17, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[4-(3-azidopropylamino)-4-oxo-1-phenylbutoxy]carbonylamino]pent-4-ynoylamino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 90010551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).