18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid

C35H60BrN3O13S — CID 158924819

About 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid

18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 158924819) has the molecular formula C35H60BrN3O13S and a molecular weight of 842.84 g/mol. Its IUPAC name is 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 158924819
• Molecular Formula: C35H60BrN3O13S
• Molecular Weight: 842.84 g/mol
• Exact Mass: 841.30
• IUPAC Name: 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CS(=O)(=O)O)C(=O)CC(CCC(=O)NC(CCCCNC(=O)CBr)C(=O)O)C(=O)O
• InChI: InChI=1S/C35H60BrN3O13S/c36-24-32(43)37-22-16-15-17-27(35(48)49)38-31(42)21-20-26(34(46)47)23-29(40)28(25-53(50,51)52)39-30(41)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-33(44)45/h26-28H,1-25H2,(H,37,43)(H,38,42)(H,39,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51,52)
• InChIKey: HXUOKMZRSNHTFA-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 270.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.84
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid (CID 158924819) is 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CS(=O)(=O)O)C(=O)CC(CCC(=O)NC(CCCCNC(=O)CBr)C(=O)O)C(=O)O.

What is the InChIKey of 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is HXUOKMZRSNHTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60BrN3O13S/c36-24-32(43)37-22-16-15-17-27(35(48)49)38-31(42)21-20-26(34(46)47)23-29(40)28(25-53(50,51)52)39-30(41)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-33(44)45/h26-28H,1-25H2,(H,37,43)(H,38,42)(H,39,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51,52).

What are the key properties of 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 842.84 g/mol, XLogP of 4.38, 35 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[8-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-5-carboxy-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 158924819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).