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

C32H45FIN3O6 — CID 68619010

IUPACtert-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
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OCCOC(C)(C)C)cc1)C(=O)Nc1ccc(I)cc1F
InChIInChI=1S/C32H45FIN3O6/c1-30(2,3)19-25(27(38)35-24-15-12-21(34)18-23(24)33)36-28(39)26(37-29(40)43-32(7,8)9)20-10-13-22(14-11-20)41-16-17-42-31(4,5)6/h10-15,18,25-26H,16-17,19H2,1-9H3,(H,35,38)(H,36,39)(H,37,40)/t25-,26+/m0/s1
InChIKeyBWHJYEMRLYZRPC-IZZNHLLZSA-N
MW713.63 g/mol
LogP6.75
Rot. Bonds11

About 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

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 (PubChem CID 68619010) has the molecular formula C32H45FIN3O6 and a molecular weight of 713.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68619010
Molecular FormulaC32H45FIN3O6
Molecular Weight713.63 g/mol
Exact Mass713.23
IUPAC Nametert-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
SMILESCC(C)(C)C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OCCOC(C)(C)C)cc1)C(=O)Nc1ccc(I)cc1F
InChIInChI=1S/C32H45FIN3O6/c1-30(2,3)19-25(27(38)35-24-15-12-21(34)18-23(24)33)36-28(39)26(37-29(40)43-32(7,8)9)20-10-13-22(14-11-20)41-16-17-42-31(4,5)6/h10-15,18,25-26H,16-17,19H2,1-9H3,(H,35,38)(H,36,39)(H,37,40)/t25-,26+/m0/s1
InChIKeyBWHJYEMRLYZRPC-IZZNHLLZSA-N
XLogP6.75
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.63
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
(2S)-2-[[(2R)-2-amino-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]acetyl]amino]-4,4-dimethylpentanoic acid
CID 68620433
tert-butyl N-[(2S)-1-(2-fluoro-4-methylanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 142974608
2-(4-tert-butylphenoxy)-N-(2-fluoro-4-iodophenyl)acetamide
CID 2979931
methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87580202
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2-fluoro-4-iodophenyl)acetamide
CID 2210153
tert-butyl N-[1-(2-fluoro-4-nitroanilino)-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 174463256
tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 118145538
tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 143188420
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OCCOC(C)(C)C)cc1)C(=O)Nc1ccc(I)cc1F.
What is the InChIKey of 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?
The InChIKey is BWHJYEMRLYZRPC-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H45FIN3O6/c1-30(2,3)19-25(27(38)35-24-15-12-21(34)18-23(24)33)36-28(39)26(37-29(40)43-32(7,8)9)20-10-13-22(14-11-20)41-16-17-42-31(4,5)6/h10-15,18,25-26H,16-17,19H2,1-9H3,(H,35,38)(H,36,39)(H,37,40)/t25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 713.63 g/mol, XLogP of 6.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68619010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).