[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid

C25H34BrFN6O8 — CID 167296200

About [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid

[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid (PubChem CID 167296200) has the molecular formula C25H34BrFN6O8 and a molecular weight of 645.48 g/mol. Its IUPAC name is [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid
• PubChem CID: 167296200
• Molecular Formula: C25H34BrFN6O8
• Molecular Weight: 645.48 g/mol
• Exact Mass: 644.16
• IUPAC Name: [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid
• SMILES: C=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(NC(=O)O)c(F)c1
• InChI: InChI=1S/C25H34BrFN6O8/c1-15(13-26)23(37)41-11-4-2-3-7-20(34)30-14-21(35)32-19(6-5-10-29-24(28)38)22(36)31-16-8-9-18(17(27)12-16)33-25(39)40/h8-9,12,19,33H,1-7,10-11,13-14H2,(H,30,34)(H,31,36)(H,32,35)(H,39,40)(H3,28,29,38)
• InChIKey: LBAKNOINRVXPJU-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 218.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.48
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid?

The IUPAC name of [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid (CID 167296200) is [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid.

What is the SMILES notation for [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid?

The canonical SMILES for [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid is C=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(NC(=O)O)c(F)c1.

What is the InChIKey of [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid?

The InChIKey is LBAKNOINRVXPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrFN6O8/c1-15(13-26)23(37)41-11-4-2-3-7-20(34)30-14-21(35)32-19(6-5-10-29-24(28)38)22(36)31-16-8-9-18(17(27)12-16)33-25(39)40/h8-9,12,19,33H,1-7,10-11,13-14H2,(H,30,34)(H,31,36)(H,32,35)(H,39,40)(H3,28,29,38).

What are the key properties of [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid?

[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid has a molecular weight of 645.48 g/mol, XLogP of 1.96, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid is sourced from PubChem (CID 167296200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).