[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate

C29H43IN2O6 — CID 160917326

IUPAC[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
SMILESCC(C)C(CC(=O)CCCC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C29H43IN2O6/c1-19(2)25(16-23(33)8-7-9-24(34)17-30)28(37)31-20(3)27(36)32-22-12-10-21(11-13-22)18-38-26(35)14-15-29(4,5)6/h10-13,19-20,25H,7-9,14-18H2,1-6H3,(H,31,37)(H,32,36)/t20-,25?/m0/s1
InChIKeySRONZTINJQUJQM-JINQPTGOSA-N
MW642.58 g/mol
LogP5.41
Rot. Bonds16

About [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate

[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate (PubChem CID 160917326) has the molecular formula C29H43IN2O6 and a molecular weight of 642.58 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
PubChem CID160917326
Molecular FormulaC29H43IN2O6
Molecular Weight642.58 g/mol
Exact Mass642.22
IUPAC Name[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
SMILESCC(C)C(CC(=O)CCCC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CCC(C)(C)C)cc1
InChIInChI=1S/C29H43IN2O6/c1-19(2)25(16-23(33)8-7-9-24(34)17-30)28(37)31-20(3)27(36)32-22-12-10-21(11-13-22)18-38-26(35)14-15-29(4,5)6/h10-13,19-20,25H,7-9,14-18H2,1-6H3,(H,31,37)(H,32,36)/t20-,25?/m0/s1
InChIKeySRONZTINJQUJQM-JINQPTGOSA-N
XLogP5.41
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-6-[2-(5-iodo-4-oxopentoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 147942510
[4-[[(2S)-2-[[(2S)-5-iodo-4-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 148521428
[4-[[(2S)-2-[[(2S)-4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate
CID 158405138
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[[(2S)-2-[[(2S)-6-[2-(2-azidoethoxy)ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 157398042
(2S)-N-[(2S)-6,6-dimethyl-3-oxoheptan-2-yl]-4-[4-(3-iodo-2-oxopropyl)phenyl]-4-oxo-2-propan-2-ylbutanamide
CID 158583879
(8R)-9-[[(2S)-1-[4-[[4-(2,2-dimethylpropoxy)-4-oxobutyl]carbamoyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-8-methyl-2,6,9-trioxononane-3-sulfonic acid
CID 160734911
(4-nitrophenyl) [4-[[(2S)-2-[[(2S)-4-oxo-6-(3-oxobutoxy)-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl carbonate
CID 159044777
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate (CID 160917326) is [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate is CC(C)C(CC(=O)CCCC(=O)CI)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)CCC(C)(C)C)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
The InChIKey is SRONZTINJQUJQM-JINQPTGOSA-N. The full InChI is InChI=1S/C29H43IN2O6/c1-19(2)25(16-23(33)8-7-9-24(34)17-30)28(37)31-20(3)27(36)32-22-12-10-21(11-13-22)18-38-26(35)14-15-29(4,5)6/h10-13,19-20,25H,7-9,14-18H2,1-6H3,(H,31,37)(H,32,36)/t20-,25?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate?
[4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate has a molecular weight of 642.58 g/mol, XLogP of 5.41, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-9-iodo-4,8-dioxo-2-propan-2-ylnonanoyl]amino]propanoyl]amino]phenyl]methyl 4,4-dimethylpentanoate is sourced from PubChem (CID 160917326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).