tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid

C63H95N6O14P — CID 157443109

About tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid

tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid (PubChem CID 157443109) has the molecular formula C63H95N6O14P and a molecular weight of 1191.45 g/mol. Its IUPAC name is tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid.

Molecular Properties

• Compound Name: tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid
• PubChem CID: 157443109
• Molecular Formula: C63H95N6O14P
• Molecular Weight: 1191.45 g/mol
• Exact Mass: 1190.66
• IUPAC Name: tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid
• SMILES: Cc1ccc(C(=O)CCCCCC(=O)CCOCC(COCCC(=O)NCCCNC(=O)c2ccc(C)cc2)(COCCC(=O)NCCCNC(=O)c2ccc(C)cc2)NC(=O)CCCC(=O)NCCCCCCOP(=O)(O)C(C)(C)C)cc1
• InChI: InChI=1S/C63H95N6O14P/c1-48-21-27-51(28-22-48)55(71)18-11-9-10-17-54(70)33-42-80-45-63(46-81-43-34-57(73)65-37-15-39-67-60(76)52-29-23-49(2)24-30-52,47-82-44-35-58(74)66-38-16-40-68-61(77)53-31-25-50(3)26-32-53)69-59(75)20-14-19-56(72)64-36-12-7-8-13-41-83-84(78,79)62(4,5)6/h21-32H,7-20,33-47H2,1-6H3,(H,64,72)(H,65,73)(H,66,74)(H,67,76)(H,68,77)(H,69,75)(H,78,79)
• InChIKey: BRXDJZYJLSCFOP-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 282.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 45
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.45
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid?

The IUPAC name of tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid (CID 157443109) is tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid.

What is the SMILES notation for tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid?

The canonical SMILES for tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid is Cc1ccc(C(=O)CCCCCC(=O)CCOCC(COCCC(=O)NCCCNC(=O)c2ccc(C)cc2)(COCCC(=O)NCCCNC(=O)c2ccc(C)cc2)NC(=O)CCCC(=O)NCCCCCCOP(=O)(O)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid?

The InChIKey is BRXDJZYJLSCFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H95N6O14P/c1-48-21-27-51(28-22-48)55(71)18-11-9-10-17-54(70)33-42-80-45-63(46-81-43-34-57(73)65-37-15-39-67-60(76)52-29-23-49(2)24-30-52,47-82-44-35-58(74)66-38-16-40-68-61(77)53-31-25-50(3)26-32-53)69-59(75)20-14-19-56(72)64-36-12-7-8-13-41-83-84(78,79)62(4,5)6/h21-32H,7-20,33-47H2,1-6H3,(H,64,72)(H,65,73)(H,66,74)(H,67,76)(H,68,77)(H,69,75)(H,78,79).

What are the key properties of tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid?

tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid has a molecular weight of 1191.45 g/mol, XLogP of 8.11, 45 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[6-[[5-[[1-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropoxy]methyl]-3-[9-(4-methylphenyl)-3,9-dioxononoxy]propan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy]phosphinic acid is sourced from PubChem (CID 157443109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).