benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C30H27IN2O4 — CID 3098841

IUPACbenzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(I)cc1)OCc1ccccc1
InChIInChI=1S/C30H27IN2O4/c31-25-13-15-26(16-14-25)32-29(34)28(33-30(35)37-21-24-9-5-2-6-10-24)19-22-11-17-27(18-12-22)36-20-23-7-3-1-4-8-23/h1-18,28H,19-21H2,(H,32,34)(H,33,35)
InChIKeyHOCZCLUOEQMISW-UHFFFAOYSA-N
MW606.46 g/mol
LogP6.35
Rot. Bonds10

About benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 3098841) has the molecular formula C30H27IN2O4 and a molecular weight of 606.46 g/mol. Its IUPAC name is benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID3098841
Molecular FormulaC30H27IN2O4
Molecular Weight606.46 g/mol
Exact Mass606.10
IUPAC Namebenzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(I)cc1)OCc1ccccc1
InChIInChI=1S/C30H27IN2O4/c31-25-13-15-26(16-14-25)32-29(34)28(33-30(35)37-21-24-9-5-2-6-10-24)19-22-11-17-27(18-12-22)36-20-23-7-3-1-4-8-23/h1-18,28H,19-21H2,(H,32,34)(H,33,35)
InChIKeyHOCZCLUOEQMISW-UHFFFAOYSA-N
XLogP6.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.46
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126008384
benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126340018
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345
tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 143188420
benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 7073166
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 3098841) is benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(I)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is HOCZCLUOEQMISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27IN2O4/c31-25-13-15-26(16-14-25)32-29(34)28(33-30(35)37-21-24-9-5-2-6-10-24)19-22-11-17-27(18-12-22)36-20-23-7-3-1-4-8-23/h1-18,28H,19-21H2,(H,32,34)(H,33,35).
What are the key properties of benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 606.46 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 3098841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).