tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

C35H37F3N2O4 — CID 58136539

IUPACtert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(CN2Cc3ccccc3C2=O)cc1)C(F)(F)F
InChIInChI=1S/C35H37F3N2O4/c1-22(35(36,37)38)29(25-14-12-23(13-15-25)20-40-21-26-9-5-6-11-28(26)31(40)42)30(41)39-27-10-7-8-24(18-27)19-34(16-17-34)32(43)44-33(2,3)4/h5-15,18,22,29H,16-17,19-21H2,1-4H3,(H,39,41)/t22-,29+/m0/s1
InChIKeyBDRZBPCAMNVAAP-PZGXJGMVSA-N
MW606.69 g/mol
LogP7.43
Rot. Bonds9

About tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate

tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 58136539) has the molecular formula C35H37F3N2O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID58136539
Molecular FormulaC35H37F3N2O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Nametert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(CN2Cc3ccccc3C2=O)cc1)C(F)(F)F
InChIInChI=1S/C35H37F3N2O4/c1-22(35(36,37)38)29(25-14-12-23(13-15-25)20-40-21-26-9-5-6-11-28(26)31(40)42)30(41)39-27-10-7-8-24(18-27)19-34(16-17-34)32(43)44-33(2,3)4/h5-15,18,22,29H,16-17,19-21H2,1-4H3,(H,39,41)/t22-,29+/m0/s1
InChIKeyBDRZBPCAMNVAAP-PZGXJGMVSA-N
XLogP7.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 123289663
1-[[3-[[4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 88548606
tert-butyl 1-[[3-[[2-cyclopentyl-2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 58136355
tert-butyl 1-[[3-(benzylamino)phenyl]methyl]cyclopropane-1-carboxylate
CID 58136299
carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide
CID 118091065
tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate
CID 90910179
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 20905699
(2S)-N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688866
(2R)-N-(3-fluorophenyl)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688661
N-(2-benzyl-1-oxo-3H-isoindol-5-yl)-4-(trifluoromethyl)benzamide
CID 58708248
N,N-dimethyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 166530339
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (CID 58136539) is tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is C[C@@H]([C@@H](C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(CN2Cc3ccccc3C2=O)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is BDRZBPCAMNVAAP-PZGXJGMVSA-N. The full InChI is InChI=1S/C35H37F3N2O4/c1-22(35(36,37)38)29(25-14-12-23(13-15-25)20-40-21-26-9-5-6-11-28(26)31(40)42)30(41)39-27-10-7-8-24(18-27)19-34(16-17-34)32(43)44-33(2,3)4/h5-15,18,22,29H,16-17,19-21H2,1-4H3,(H,39,41)/t22-,29+/m0/s1.
What are the key properties of tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 606.69 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58136539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).