4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid

C28H48BrN9O11 — CID 176574760

About 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid

4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid (PubChem CID 176574760) has the molecular formula C28H48BrN9O11 and a molecular weight of 766.65 g/mol. Its IUPAC name is 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid
• PubChem CID: 176574760
• Molecular Formula: C28H48BrN9O11
• Molecular Weight: 766.65 g/mol
• Exact Mass: 765.27
• IUPAC Name: 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CBr)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NO
• InChI: InChI=1S/C28H48BrN9O11/c1-14(2)10-18(25(45)32-13-22(41)34-16(6-4-5-9-30)26(46)33-15(3)24(44)38-49)37-27(47)17(7-8-20(31)39)36-28(48)19(11-23(42)43)35-21(40)12-29/h14-19,49H,4-13,30H2,1-3H3,(H2,31,39)(H,32,45)(H,33,46)(H,34,41)(H,35,40)(H,36,48)(H,37,47)(H,38,44)(H,42,43)/t15-,16-,17-,18-,19?/m0/s1
• InChIKey: FABYACFCGBFKJR-WTOUUDQASA-N
• XLogP: -3.64
• TPSA: 330.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.65
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid (CID 176574760) is 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CBr)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NO.

What is the InChIKey of 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid?

The InChIKey is FABYACFCGBFKJR-WTOUUDQASA-N. The full InChI is InChI=1S/C28H48BrN9O11/c1-14(2)10-18(25(45)32-13-22(41)34-16(6-4-5-9-30)26(46)33-15(3)24(44)38-49)37-27(47)17(7-8-20(31)39)36-28(48)19(11-23(42)43)35-21(40)12-29/h14-19,49H,4-13,30H2,1-3H3,(H2,31,39)(H,32,45)(H,33,46)(H,34,41)(H,35,40)(H,36,48)(H,37,47)(H,38,44)(H,42,43)/t15-,16-,17-,18-,19?/m0/s1.

What are the key properties of 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid?

4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid has a molecular weight of 766.65 g/mol, XLogP of -3.64, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-bromoacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 176574760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).