CID 156638403

C20H30IN6O4Se2 — CID 156638403

IUPAC—
SMILESCC(=O)Nc1ccc(CC(N[Se]I)C(=O)NCCCCNC(=O)CCC(N[Se])C(N)=O)cc1
InChIInChI=1S/C20H30IN6O4Se2/c1-13(28)25-15-6-4-14(5-7-15)12-17(27-33-21)20(31)24-11-3-2-10-23-18(29)9-8-16(26-32)19(22)30/h4-7,16-17,26-27H,2-3,8-12H2,1H3,(H2,22,30)(H,23,29)(H,24,31)(H,25,28)
InChIKeyZUWIOZOMJHVMHI-UHFFFAOYSA-N
MW703.32 g/mol
LogP-0.57
Rot. Bonds16

About CID 156638403

CID 156638403 (PubChem CID 156638403) has the molecular formula C20H30IN6O4Se2 and a molecular weight of 703.32 g/mol.

Molecular Properties

Compound NameCID 156638403
PubChem CID156638403
Molecular FormulaC20H30IN6O4Se2
Molecular Weight703.32 g/mol
Exact Mass704.97
IUPAC Name—
SMILESCC(=O)Nc1ccc(CC(N[Se]I)C(=O)NCCCCNC(=O)CCC(N[Se])C(N)=O)cc1
InChIInChI=1S/C20H30IN6O4Se2/c1-13(28)25-15-6-4-14(5-7-15)12-17(27-33-21)20(31)24-11-3-2-10-23-18(29)9-8-16(26-32)19(22)30/h4-7,16-17,26-27H,2-3,8-12H2,1H3,(H2,22,30)(H,23,29)(H,24,31)(H,25,28)
InChIKeyZUWIOZOMJHVMHI-UHFFFAOYSA-N
XLogP-0.57
TPSA154.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]butyl]-2-methylpentanediamide
CID 158044511
2-(4-acetamidophenyl)-N-(6-aminohexyl)acetamide
CID 108792623
2-(4-acetamidophenyl)-N-(3-aminopropyl)acetamide
CID 108792677
2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide
CID 163845811
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
N-[4-[(2-aminoethylamino)methyl]phenyl]acetamide
CID 60887172
2-acetamido-6-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]hexanamide
CID 123991027
N-[2-(4-acetamidophenyl)ethyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 167926376
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
3-[4-(4-acetamidophenyl)butanoylamino]propanoic acid
CID 82224433
3-[(4-acetamidophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115581419
6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid
CID 123803374

Frequently Asked Questions

What is the IUPAC name of CID 156638403?
The IUPAC name of CID 156638403 (CID 156638403) is not available.
What is the SMILES notation for CID 156638403?
The canonical SMILES for CID 156638403 is CC(=O)Nc1ccc(CC(N[Se]I)C(=O)NCCCCNC(=O)CCC(N[Se])C(N)=O)cc1.
What is the InChIKey of CID 156638403?
The InChIKey is ZUWIOZOMJHVMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30IN6O4Se2/c1-13(28)25-15-6-4-14(5-7-15)12-17(27-33-21)20(31)24-11-3-2-10-23-18(29)9-8-16(26-32)19(22)30/h4-7,16-17,26-27H,2-3,8-12H2,1H3,(H2,22,30)(H,23,29)(H,24,31)(H,25,28).
What are the key properties of CID 156638403?
CID 156638403 has a molecular weight of 703.32 g/mol, XLogP of -0.57, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156638403 is sourced from PubChem (CID 156638403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).