(4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide

C31H33F3N4O4 — CID 70293171

IUPAC(4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
SMILESCc1ccccc1[C@@H](C)CCC(=O)Nc1ccc(OC(F)F)c(CN(C)C(=O)CNc2cc3c(cc2F)CNC3=O)c1
InChIInChI=1S/C31H33F3N4O4/c1-18-6-4-5-7-23(18)19(2)8-11-28(39)37-22-9-10-27(42-31(33)34)21(12-22)17-38(3)29(40)16-35-26-14-24-20(13-25(26)32)15-36-30(24)41/h4-7,9-10,12-14,19,31,35H,8,11,15-17H2,1-3H3,(H,36,41)(H,37,39)/t19-/m0/s1
InChIKeyUJWLAJUHCLPMRQ-IBGZPJMESA-N
MW582.62 g/mol
LogP5.57
Rot. Bonds12

About (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide

(4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide (PubChem CID 70293171) has the molecular formula C31H33F3N4O4 and a molecular weight of 582.62 g/mol. Its IUPAC name is (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide.

Molecular Properties

Compound Name(4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
PubChem CID70293171
Molecular FormulaC31H33F3N4O4
Molecular Weight582.62 g/mol
Exact Mass582.25
IUPAC Name(4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
SMILESCc1ccccc1[C@@H](C)CCC(=O)Nc1ccc(OC(F)F)c(CN(C)C(=O)CNc2cc3c(cc2F)CNC3=O)c1
InChIInChI=1S/C31H33F3N4O4/c1-18-6-4-5-7-23(18)19(2)8-11-28(39)37-22-9-10-27(42-31(33)34)21(12-22)17-38(3)29(40)16-35-26-14-24-20(13-25(26)32)15-36-30(24)41/h4-7,9-10,12-14,19,31,35H,8,11,15-17H2,1-3H3,(H,36,41)(H,37,39)/t19-/m0/s1
InChIKeyUJWLAJUHCLPMRQ-IBGZPJMESA-N
XLogP5.57
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide with MolForge

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Related Compounds

(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
CID 143711492
4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid
CID 143711529
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3,4-difluorophenyl)propanamide
CID 55482218
2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate
CID 143711633
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 144758259
3-[2-(difluoromethoxy)phenyl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)prop-2-enamide
CID 103599180
3-amino-N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide;hydrochloride
CID 119295358
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(2,3,4-trifluoroanilino)acetamide
CID 86910650
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-ethoxyacetamide
CID 134032534
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55607654
N-(3,4-difluorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 8964034
2-(5-chloro-2-methoxyanilino)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 86910523

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
The IUPAC name of (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide (CID 70293171) is (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide.
What is the SMILES notation for (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
The canonical SMILES for (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide is Cc1ccccc1[C@@H](C)CCC(=O)Nc1ccc(OC(F)F)c(CN(C)C(=O)CNc2cc3c(cc2F)CNC3=O)c1.
What is the InChIKey of (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
The InChIKey is UJWLAJUHCLPMRQ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H33F3N4O4/c1-18-6-4-5-7-23(18)19(2)8-11-28(39)37-22-9-10-27(42-31(33)34)21(12-22)17-38(3)29(40)16-35-26-14-24-20(13-25(26)32)15-36-30(24)41/h4-7,9-10,12-14,19,31,35H,8,11,15-17H2,1-3H3,(H,36,41)(H,37,39)/t19-/m0/s1.
What are the key properties of (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
(4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide has a molecular weight of 582.62 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide is sourced from PubChem (CID 70293171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).