(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide

C31H33BrN4O3 — CID 143711492

IUPAC(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
SMILESCc1ccccc1[C@@H](C)CCC(=O)Nc1ccc(Br)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1
InChIInChI=1S/C31H33BrN4O3/c1-20-6-4-5-7-26(20)21(2)8-13-29(37)35-25-11-12-28(32)23(16-25)19-36(3)30(38)18-34-24-10-9-22-14-15-33-31(39)27(22)17-24/h4-7,9-12,14-17,21,34H,8,13,18-19H2,1-3H3,(H,33,39)(H,35,37)/t21-/m0/s1
InChIKeyNJJWCVVJRVJCJL-NRFANRHFSA-N
MW589.53 g/mol
LogP6.19
Rot. Bonds10

About (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide

(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide (PubChem CID 143711492) has the molecular formula C31H33BrN4O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide.

Molecular Properties

Compound Name(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
PubChem CID143711492
Molecular FormulaC31H33BrN4O3
Molecular Weight589.53 g/mol
Exact Mass588.17
IUPAC Name(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
SMILESCc1ccccc1[C@@H](C)CCC(=O)Nc1ccc(Br)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1
InChIInChI=1S/C31H33BrN4O3/c1-20-6-4-5-7-26(20)21(2)8-13-29(37)35-25-11-12-28(32)23(16-25)19-36(3)30(38)18-34-24-10-9-22-14-15-33-31(39)27(22)17-24/h4-7,9-12,14-17,21,34H,8,13,18-19H2,1-3H3,(H,33,39)(H,35,37)/t21-/m0/s1
InChIKeyNJJWCVVJRVJCJL-NRFANRHFSA-N
XLogP6.19
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate
CID 143711633
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
(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
(4S)-4-[4-[2-[[5-amino-2-(pyrrolidine-1-carbonyl)phenyl]methyl-methylamino]-2-oxo-1-[(1-oxo-2H-isoquinolin-7-yl)amino]ethyl]-2-methylphenyl]pentanoic acid;sulfane
CID 158336057
methyl 2-[3-methyl-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315193
methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315581
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]acetyl]-methylamino]methyl]-4-(trifluoromethylsulfinyl)phenyl]-3-(2-methoxyphenyl)propanamide
CID 144758259
N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
CID 59315341
cyclopropanol;ethanol;2-[4-[(2R)-1-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 143711551
2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
CID 143711533
N-(4-bromo-3-methylphenyl)-2-[(2-methylphenyl)methylamino]acetamide
CID 108996610

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
The IUPAC name of (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide (CID 143711492) is (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide.
What is the SMILES notation for (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
The canonical SMILES for (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide is Cc1ccccc1[C@@H](C)CCC(=O)Nc1ccc(Br)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1.
What is the InChIKey of (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
The InChIKey is NJJWCVVJRVJCJL-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33BrN4O3/c1-20-6-4-5-7-26(20)21(2)8-13-29(37)35-25-11-12-28(32)23(16-25)19-36(3)30(38)18-34-24-10-9-22-14-15-33-31(39)27(22)17-24/h4-7,9-12,14-17,21,34H,8,13,18-19H2,1-3H3,(H,33,39)(H,35,37)/t21-/m0/s1.
What are the key properties of (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide?
(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide has a molecular weight of 589.53 g/mol, XLogP of 6.19, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide is sourced from PubChem (CID 143711492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).