[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate

C35H34IN3O5 — CID 175128627

IUPAC[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](Cn1c(I)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H34IN3O5/c1-35(2,3)38-34(41)44-28(30(25-15-9-5-10-16-25)26-17-11-6-12-18-26)22-39-29(36)21-37-33(39)32-31(27(40)19-20-42-32)43-23-24-13-7-4-8-14-24/h4-21,28,30H,22-23H2,1-3H3,(H,38,41)/t28-/m1/s1
InChIKeyHWUTUNDBKCAYGM-MUUNZHRXSA-N
MW703.58 g/mol
LogP7.41
Rot. Bonds10

About [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate

[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate (PubChem CID 175128627) has the molecular formula C35H34IN3O5 and a molecular weight of 703.58 g/mol. Its IUPAC name is [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate
PubChem CID175128627
Molecular FormulaC35H34IN3O5
Molecular Weight703.58 g/mol
Exact Mass703.15
IUPAC Name[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](Cn1c(I)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H34IN3O5/c1-35(2,3)38-34(41)44-28(30(25-15-9-5-10-16-25)26-17-11-6-12-18-26)22-39-29(36)21-37-33(39)32-31(27(40)19-20-42-32)43-23-24-13-7-4-8-14-24/h4-21,28,30H,22-23H2,1-3H3,(H,38,41)/t28-/m1/s1
InChIKeyHWUTUNDBKCAYGM-MUUNZHRXSA-N
XLogP7.41
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.58
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[5-bromo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl]carbamic acid
CID 130406747
tert-butyl (3S)-3-[[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]methyl]-4,4-diphenylbutanoate
CID 162089490
2-[1-[(2S)-2-amino-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one
CID 130406659
(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane
CID 158840401
tert-butyl N-[3-[2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylprop-1-en-2-yl]carbamate
CID 175131636
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[[4-(4-oxo-3-phenylmethoxypyran-2-yl)-1,3-thiazol-5-yl]methyl]carbamate
CID 130406549
(3-hydroxy-2,2-dimethyl-1-phenylpropyl) N-tert-butylcarbamate
CID 175310524
[1-(1H-imidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl] N-tert-butylcarbamate
CID 175256655
[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl] N-tert-butylcarbamate
CID 175101477
1-[(2S)-2-hydroxy-2-phenylethyl]-2-methyl-3-phenylmethoxypyridin-4-one
CID 170560126
N-tert-butyl-2-(5-chloro-8-phenylmethoxyquinolin-7-yl)-2-oxoacetamide
CID 42604954

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate (CID 175128627) is [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H](Cn1c(I)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate?
The InChIKey is HWUTUNDBKCAYGM-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H34IN3O5/c1-35(2,3)38-34(41)44-28(30(25-15-9-5-10-16-25)26-17-11-6-12-18-26)22-39-29(36)21-37-33(39)32-31(27(40)19-20-42-32)43-23-24-13-7-4-8-14-24/h4-21,28,30H,22-23H2,1-3H3,(H,38,41)/t28-/m1/s1.
What are the key properties of [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate?
[(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate has a molecular weight of 703.58 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[5-iodo-2-(4-oxo-3-phenylmethoxypyran-2-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175128627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).