[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

C24H42Br2N4O6 — CID 122597124

About [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate

[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 122597124) has the molecular formula C24H42Br2N4O6 and a molecular weight of 642.43 g/mol. Its IUPAC name is [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

• Compound Name: [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• PubChem CID: 122597124
• Molecular Formula: C24H42Br2N4O6
• Molecular Weight: 642.43 g/mol
• Exact Mass: 640.15
• IUPAC Name: [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
• SMILES: CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)(C)OC(=O)C(CBr)CBr)C(C)C
• InChI: InChI=1S/C24H42Br2N4O6/c1-15(2)20(21(33)29-18(16(3)31)9-8-12-28-23(27)35)30-19(32)10-6-7-11-24(4,5)36-22(34)17(13-25)14-26/h15,17-18,20H,6-14H2,1-5H3,(H,29,33)(H,30,32)(H3,27,28,35)/t18-,20-/m0/s1
• InChIKey: OYFSXFAWKTYSHM-ICSRJNTNSA-N
• XLogP: 2.94
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.43
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate (CID 122597124) is [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate.

What is the SMILES notation for [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The canonical SMILES for [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(C)(C)OC(=O)C(CBr)CBr)C(C)C.

What is the InChIKey of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

The InChIKey is OYFSXFAWKTYSHM-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H42Br2N4O6/c1-15(2)20(21(33)29-18(16(3)31)9-8-12-28-23(27)35)30-19(32)10-6-7-11-24(4,5)36-22(34)17(13-25)14-26/h15,17-18,20H,6-14H2,1-5H3,(H,29,33)(H,30,32)(H3,27,28,35)/t18-,20-/m0/s1.

What are the key properties of [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate?

[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 642.43 g/mol, XLogP of 2.94, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 122597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).