[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid

C28H37FIN3O6 — CID 69190043

IUPAC[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](NC(=O)O)c1ccc(OCCOC(C)(C)C)cc1)C(=O)Nc1ccc(I)cc1F
InChIInChI=1S/C28H37FIN3O6/c1-27(2,3)16-22(24(34)31-21-12-9-18(30)15-20(21)29)32-25(35)23(33-26(36)37)17-7-10-19(11-8-17)38-13-14-39-28(4,5)6/h7-12,15,22-23,33H,13-14,16H2,1-6H3,(H,31,34)(H,32,35)(H,36,37)/t22-,23+/m0/s1
InChIKeyHCYBDLPLSMMKRF-XZOQPEGZSA-N
MW657.52 g/mol
LogP5.49
Rot. Bonds11

About [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid

[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid (PubChem CID 69190043) has the molecular formula C28H37FIN3O6 and a molecular weight of 657.52 g/mol. Its IUPAC name is [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid
PubChem CID69190043
Molecular FormulaC28H37FIN3O6
Molecular Weight657.52 g/mol
Exact Mass657.17
IUPAC Name[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](NC(=O)O)c1ccc(OCCOC(C)(C)C)cc1)C(=O)Nc1ccc(I)cc1F
InChIInChI=1S/C28H37FIN3O6/c1-27(2,3)16-22(24(34)31-21-12-9-18(30)15-20(21)29)32-25(35)23(33-26(36)37)17-7-10-19(11-8-17)38-13-14-39-28(4,5)6/h7-12,15,22-23,33H,13-14,16H2,1-6H3,(H,31,34)(H,32,35)(H,36,37)/t22-,23+/m0/s1
InChIKeyHCYBDLPLSMMKRF-XZOQPEGZSA-N
XLogP5.49
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.52
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamate
CID 68619010
(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid
CID 68620433
2-(4-tert-butylphenoxy)-N-(2-fluoro-4-iodophenyl)acetamide
CID 2979931
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2-fluoro-4-iodophenyl)acetamide
CID 2210153
(3S)-N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-methoxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
CID 71080794
2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetic acid
CID 151837397
(2S,3S)-2-[5-[4-(2-ethoxyethoxy)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide
CID 91022365
2-(aminomethyl)-N-(4-iodo-2-methylphenyl)-4,4-dimethylpentanamide
CID 107471361
(2S,3S)-2-[4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-N-(2-fluoro-4-iodophenyl)-3-phenylbutanamide
CID 68619985
3-cyclopropyl-N-(2-fluoro-4-iodophenyl)-2-[4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]propanamide
CID 68618919
N-(2-fluoro-4-iodophenyl)-2-[(4R)-4-[4-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl]-4-phenylbutanamide
CID 140518937
tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 142974608

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid (CID 69190043) is [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid is CC(C)(C)C[C@H](NC(=O)[C@H](NC(=O)O)c1ccc(OCCOC(C)(C)C)cc1)C(=O)Nc1ccc(I)cc1F.
What is the InChIKey of [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid?
The InChIKey is HCYBDLPLSMMKRF-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H37FIN3O6/c1-27(2,3)16-22(24(34)31-21-12-9-18(30)15-20(21)29)32-25(35)23(33-26(36)37)17-7-10-19(11-8-17)38-13-14-39-28(4,5)6/h7-12,15,22-23,33H,13-14,16H2,1-6H3,(H,31,34)(H,32,35)(H,36,37)/t22-,23+/m0/s1.
What are the key properties of [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid?
[(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid has a molecular weight of 657.52 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[(2S)-1-(2-fluoro-4-iodoanilino)-4,4-dimethyl-1-oxopentan-2-yl]amino]-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 69190043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).