[3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid

C27H33F2N5O6 — CID 170356035

About [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid

[3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid (PubChem CID 170356035) has the molecular formula C27H33F2N5O6 and a molecular weight of 561.59 g/mol. Its IUPAC name is [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
• PubChem CID: 170356035
• Molecular Formula: C27H33F2N5O6
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.24
• IUPAC Name: [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
• SMILES: CC(C)(C)NC(=O)CC(NC(=O)CCNC(=O)O)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F
• InChI: InChI=1S/C27H33F2N5O6/c1-27(2,3)34-23(36)15-21(33-22(35)10-11-32-26(39)40)25(38)31-13-12-30-24(37)18-14-16(8-9-20(18)29)17-6-4-5-7-19(17)28/h4-9,14,21,32H,10-13,15H2,1-3H3,(H,30,37)(H,31,38)(H,33,35)(H,34,36)(H,39,40)
• InChIKey: PWQSUFRYJNIABQ-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 165.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid?

The IUPAC name of [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid (CID 170356035) is [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid.

What is the SMILES notation for [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid?

The canonical SMILES for [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid is CC(C)(C)NC(=O)CC(NC(=O)CCNC(=O)O)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F.

What is the InChIKey of [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid?

The InChIKey is PWQSUFRYJNIABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O6/c1-27(2,3)34-23(36)15-21(33-22(35)10-11-32-26(39)40)25(38)31-13-12-30-24(37)18-14-16(8-9-20(18)29)17-6-4-5-7-19(17)28/h4-9,14,21,32H,10-13,15H2,1-3H3,(H,30,37)(H,31,38)(H,33,35)(H,34,36)(H,39,40).

What are the key properties of [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid?

[3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid has a molecular weight of 561.59 g/mol, XLogP of 1.93, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 170356035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).